{"cells":[{"cell_type":"code","execution_count":56,"metadata":{},"outputs":[],"source":["import pandas as pd\n","import numpy as np\n","import codecs\n","from rdkit import Chem\n","from rdkit.Chem.SaltRemover import SaltRemover\n","from subword_nmt.apply_bpe import BPE"]},{"cell_type":"markdown","metadata":{},"source":["# Preprocess Omics Data "]},{"cell_type":"code","execution_count":30,"metadata":{},"outputs":[{"data":{"text/plain":["array(['ACH-000425', 'ACH-000615', 'ACH-000579', 'ACH-000750',\n","       'ACH-000730', 'ACH-001190', 'ACH-000788', 'ACH-000147',\n","       'ACH-000651', 'ACH-000810', 'ACH-000644', 'ACH-000348',\n","       'ACH-000450', 'ACH-000968', 'ACH-000552', 'ACH-000900',\n","       'ACH-000971', 'ACH-000572', 'ACH-000811', 'ACH-000401',\n","       'ACH-000463', 'ACH-000614', 'ACH-000008', 'ACH-000019',\n","       'ACH-000001', 'ACH-000849', 'ACH-000304', 'ACH-000219',\n","       'ACH-000555', 'ACH-000915', 'ACH-000288', 'ACH-000148',\n","       'ACH-000367', 'ACH-000376', 'ACH-000681', 'ACH-000987',\n","       'ACH-000046', 'ACH-000997', 'ACH-000768', 'ACH-001151',\n","       'ACH-000655', 'ACH-000232', 'ACH-000969', 'ACH-000090',\n","       'ACH-000966', 'ACH-000343', 'ACH-000696', 'ACH-000273',\n","       'ACH-000649', 'ACH-000477', 'ACH-000617', 'ACH-000433',\n","       'ACH-000428', 'ACH-000551', 'ACH-000338', 'ACH-000825',\n","       'ACH-000861', 'ACH-000706', 'ACH-000504', 'ACH-000817',\n","       'ACH-001685', 'ACH-000702', 'ACH-000052', 'ACH-000571',\n","       'ACH-000097', 'ACH-000028', 'ACH-000573', 'ACH-000943',\n","       'ACH-000421', 'ACH-000395', 'ACH-000115', 'ACH-001061',\n","       'ACH-000322', 'ACH-000657', 'ACH-000950', 'ACH-000757',\n","       'ACH-000335', 'ACH-000713', 'ACH-000291', 'ACH-001418',\n","       'ACH-000665', 'ACH-000035', 'ACH-000906', 'ACH-001374',\n","       'ACH-000311', 'ACH-000783', 'ACH-000934', 'ACH-000927',\n","       'ACH-000277', 'ACH-000568', 'ACH-000349', 'ACH-000759',\n","       'ACH-000473', 'ACH-000384', 'ACH-000880', 'ACH-000547',\n","       'ACH-000396', 'ACH-000720', 'ACH-000724', 'ACH-000802',\n","       'ACH-000896', 'ACH-000522', 'ACH-000018', 'ACH-000486',\n","       'ACH-000545', 'ACH-000621', 'ACH-000668', 'ACH-000910',\n","       'ACH-000699', 'ACH-000536', 'ACH-000111', 'ACH-000212',\n","       'ACH-000352', 'ACH-000856', 'ACH-000624', 'ACH-000223',\n","       'ACH-000276', 'ACH-000374', 'ACH-001819', 'ACH-001390',\n","       'ACH-000902', 'ACH-000480', 'ACH-000258', 'ACH-000007',\n","       'ACH-000958', 'ACH-000403', 'ACH-000680', 'ACH-000820',\n","       'ACH-000169', 'ACH-000530', 'ACH-000747', 'ACH-001196',\n","       'ACH-001396', 'ACH-000582', 'ACH-001458', 'ACH-000860',\n","       'ACH-000837', 'ACH-000785', 'ACH-000718', 'ACH-000447',\n","       'ACH-000481', 'ACH-000892', 'ACH-000451', 'ACH-000587',\n","       'ACH-000888', 'ACH-000589', 'ACH-000510', 'ACH-000669',\n","       'ACH-000264', 'ACH-000392', 'ACH-000337', 'ACH-000779',\n","       'ACH-000416', 'ACH-000511', 'ACH-000754', 'ACH-000267',\n","       'ACH-000017', 'ACH-000859', 'ACH-000876', 'ACH-000930',\n","       'ACH-000424', 'ACH-001751', 'ACH-000499', 'ACH-000793',\n","       'ACH-000581', 'ACH-000714', 'ACH-000753', 'ACH-000242',\n","       'ACH-000956', 'ACH-000164'], dtype=object)"]},"execution_count":30,"metadata":{},"output_type":"execute_result"}],"source":["cell_list = pd.read_csv('./raw_data/cell_info.csv')['depmap_id'].values\n","gene_list = pd.read_csv('./raw_data/gene_4079_info.csv')['entrez_id'].values\n","cell_list"]},{"cell_type":"code","execution_count":49,"metadata":{},"outputs":[],"source":["# 'tanh_norm'\n","def normalization(data): \n","    std1 = np.nanstd(data, axis=0)  \n","    data = np.ascontiguousarray(data)\n","    means1 = np.mean(data, axis=0) \n","\n","    data = (data-means1)/std1\n","    data = np.tanh(data)\n","\n","    data[np.isnan(data)] = 0\n","    \n","    return data"]},{"cell_type":"code","execution_count":47,"metadata":{},"outputs":[],"source":["def process_gene(df):\n","\n","    for i in gene_list.astype('str'):\n","        if i not in df.columns:\n","            df[i] = 0.\n","    \n","    mean_arr = df.mean()\n","    for j in cell_list:\n","        if j not in df.index:\n","            df.loc[j,:] = mean_arr\n","\n","    df = df[gene_list.astype('str')]\n","    df = df.loc[cell_list,:]\n","    df_arr = normalization(df.values)\n","    \n","    print(df_arr.shape)\n","    return df_arr "]},{"cell_type":"code","execution_count":31,"metadata":{},"outputs":[{"data":{"text/html":["<div>\n","<style scoped>\n","    .dataframe tbody tr th:only-of-type {\n","        vertical-align: middle;\n","    }\n","\n","    .dataframe tbody tr th {\n","        vertical-align: top;\n","    }\n","\n","    .dataframe thead th {\n","        text-align: right;\n","    }\n","</style>\n","<table border=\"1\" class=\"dataframe\">\n","  <thead>\n","    <tr style=\"text-align: right;\">\n","      <th></th>\n","      <th>7105</th>\n","      <th>64102</th>\n","      <th>8813</th>\n","      <th>57147</th>\n","      <th>55732</th>\n","      <th>2268</th>\n","      <th>3075</th>\n","      <th>2519</th>\n","      <th>2729</th>\n","      <th>4800</th>\n","      <th>...</th>\n","      <th>89839</th>\n","      <th>1124.1</th>\n","      <th>54816.1</th>\n","      <th>11046.1</th>\n","      <th>114483834</th>\n","      <th>548644</th>\n","      <th>114483833</th>\n","      <th>647264</th>\n","      <th>106865373</th>\n","      <th>102724657</th>\n","    </tr>\n","    <tr>\n","      <th>DepMap_ID</th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","      <th></th>\n","    </tr>\n","  </thead>\n","  <tbody>\n","    <tr>\n","      <th>ACH-000001</th>\n","      <td>5.823495</td>\n","      <td>0.000000</td>\n","      <td>7.369292</td>\n","      <td>2.100978</td>\n","      <td>4.221877</td>\n","      <td>0.042644</td>\n","      <td>0.910733</td>\n","      <td>5.672991</td>\n","      <td>4.676380</td>\n","      <td>4.013462</td>\n","      <td>...</td>\n","      <td>1.545968</td>\n","      <td>0.189034</td>\n","      <td>0.275007</td>\n","      <td>0.000000</td>\n","      <td>0.545968</td>\n","      <td>4.424922</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>0.124328</td>\n","      <td>0.000000</td>\n","    </tr>\n","    <tr>\n","      <th>ACH-000002</th>\n","      <td>0.189034</td>\n","      <td>0.000000</td>\n","      <td>5.633431</td>\n","      <td>1.263034</td>\n","      <td>3.152183</td>\n","      <td>4.189034</td>\n","      <td>0.163499</td>\n","      <td>4.161888</td>\n","      <td>4.139961</td>\n","      <td>2.799087</td>\n","      <td>...</td>\n","      <td>1.761285</td>\n","      <td>0.000000</td>\n","      <td>0.056584</td>\n","      <td>0.000000</td>\n","      <td>0.799087</td>\n","      <td>3.748461</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>0.189034</td>\n","      <td>0.000000</td>\n","    </tr>\n","    <tr>\n","      <th>ACH-000003</th>\n","      <td>6.035624</td>\n","      <td>0.084064</td>\n","      <td>7.744767</td>\n","      <td>1.851999</td>\n","      <td>3.895303</td>\n","      <td>0.000000</td>\n","      <td>0.056584</td>\n","      <td>6.597978</td>\n","      <td>4.734981</td>\n","      <td>4.141596</td>\n","      <td>...</td>\n","      <td>1.895303</td>\n","      <td>0.344828</td>\n","      <td>0.042644</td>\n","      <td>0.028569</td>\n","      <td>2.914565</td>\n","      <td>5.350144</td>\n","      <td>0.111031</td>\n","      <td>0.000000</td>\n","      <td>0.070389</td>\n","      <td>0.000000</td>\n","    </tr>\n","    <tr>\n","      <th>ACH-000004</th>\n","      <td>2.599318</td>\n","      <td>0.000000</td>\n","      <td>5.310340</td>\n","      <td>2.467279</td>\n","      <td>3.926948</td>\n","      <td>0.918386</td>\n","      <td>4.957915</td>\n","      <td>3.912650</td>\n","      <td>4.878725</td>\n","      <td>4.971314</td>\n","      <td>...</td>\n","      <td>2.704872</td>\n","      <td>0.286881</td>\n","      <td>0.070389</td>\n","      <td>0.454176</td>\n","      <td>2.257011</td>\n","      <td>6.182692</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>0.782409</td>\n","      <td>0.000000</td>\n","    </tr>\n","    <tr>\n","      <th>ACH-000005</th>\n","      <td>3.051372</td>\n","      <td>0.000000</td>\n","      <td>5.754888</td>\n","      <td>2.969012</td>\n","      <td>5.322289</td>\n","      <td>0.214125</td>\n","      <td>5.762880</td>\n","      <td>4.152995</td>\n","      <td>5.532629</td>\n","      <td>5.330558</td>\n","      <td>...</td>\n","      <td>2.580145</td>\n","      <td>0.454176</td>\n","      <td>0.137504</td>\n","      <td>0.084064</td>\n","      <td>1.560715</td>\n","      <td>5.469886</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>0.042644</td>\n","      <td>0.000000</td>\n","    </tr>\n","    <tr>\n","      <th>...</th>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","      <td>...</td>\n","    </tr>\n","    <tr>\n","      <th>ACH-002508</th>\n","      <td>5.556736</td>\n","      <td>0.000000</td>\n","      <td>6.861955</td>\n","      <td>2.220330</td>\n","      <td>2.843984</td>\n","      <td>0.014355</td>\n","      <td>4.788164</td>\n","      <td>5.529509</td>\n","      <td>4.036503</td>\n","      <td>3.463361</td>\n","      <td>...</td>\n","      <td>1.485427</td>\n","      <td>0.000000</td>\n","      <td>0.176323</td>\n","      <td>0.000000</td>\n","      <td>2.056584</td>\n","      <td>3.777157</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>0.286881</td>\n","      <td>0.000000</td>\n","    </tr>\n","    <tr>\n","      <th>ACH-002509</th>\n","      <td>5.548128</td>\n","      <td>0.344828</td>\n","      <td>6.132166</td>\n","      <td>3.249445</td>\n","      <td>4.156235</td>\n","      <td>0.000000</td>\n","      <td>1.981853</td>\n","      <td>5.844737</td>\n","      <td>3.471187</td>\n","      <td>4.622345</td>\n","      <td>...</td>\n","      <td>0.948601</td>\n","      <td>0.014355</td>\n","      <td>0.275007</td>\n","      <td>0.000000</td>\n","      <td>0.807355</td>\n","      <td>5.042644</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>1.422233</td>\n","      <td>0.000000</td>\n","    </tr>\n","    <tr>\n","      <th>ACH-002510</th>\n","      <td>4.052242</td>\n","      <td>0.000000</td>\n","      <td>6.295539</td>\n","      <td>1.922198</td>\n","      <td>2.364572</td>\n","      <td>0.000000</td>\n","      <td>1.495695</td>\n","      <td>6.338424</td>\n","      <td>3.768714</td>\n","      <td>4.216455</td>\n","      <td>...</td>\n","      <td>0.176323</td>\n","      <td>0.028569</td>\n","      <td>0.042644</td>\n","      <td>0.028569</td>\n","      <td>2.456806</td>\n","      <td>5.454505</td>\n","      <td>0.000000</td>\n","      <td>0.042644</td>\n","      <td>1.454176</td>\n","      <td>0.042644</td>\n","    </tr>\n","    <tr>\n","      <th>ACH-002511</th>\n","      <td>3.727920</td>\n","      <td>0.000000</td>\n","      <td>7.306335</td>\n","      <td>2.833902</td>\n","      <td>3.942984</td>\n","      <td>0.400538</td>\n","      <td>1.843984</td>\n","      <td>4.697107</td>\n","      <td>4.454176</td>\n","      <td>4.144046</td>\n","      <td>...</td>\n","      <td>0.632268</td>\n","      <td>0.028569</td>\n","      <td>0.111031</td>\n","      <td>0.028569</td>\n","      <td>1.570463</td>\n","      <td>4.254745</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>0.855990</td>\n","      <td>0.000000</td>\n","    </tr>\n","    <tr>\n","      <th>ACH-002512</th>\n","      <td>4.154616</td>\n","      <td>0.000000</td>\n","      <td>6.772282</td>\n","      <td>2.356144</td>\n","      <td>4.128458</td>\n","      <td>0.000000</td>\n","      <td>3.017922</td>\n","      <td>6.735387</td>\n","      <td>3.798051</td>\n","      <td>5.039577</td>\n","      <td>...</td>\n","      <td>0.731183</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>1.673556</td>\n","      <td>3.412782</td>\n","      <td>0.000000</td>\n","      <td>0.000000</td>\n","      <td>0.422233</td>\n","      <td>0.000000</td>\n","    </tr>\n","  </tbody>\n","</table>\n","<p>1377 rows × 19177 columns</p>\n","</div>"],"text/plain":["                7105     64102      8813     57147     55732      2268  \\\n","DepMap_ID                                                                \n","ACH-000001  5.823495  0.000000  7.369292  2.100978  4.221877  0.042644   \n","ACH-000002  0.189034  0.000000  5.633431  1.263034  3.152183  4.189034   \n","ACH-000003  6.035624  0.084064  7.744767  1.851999  3.895303  0.000000   \n","ACH-000004  2.599318  0.000000  5.310340  2.467279  3.926948  0.918386   \n","ACH-000005  3.051372  0.000000  5.754888  2.969012  5.322289  0.214125   \n","...              ...       ...       ...       ...       ...       ...   \n","ACH-002508  5.556736  0.000000  6.861955  2.220330  2.843984  0.014355   \n","ACH-002509  5.548128  0.344828  6.132166  3.249445  4.156235  0.000000   \n","ACH-002510  4.052242  0.000000  6.295539  1.922198  2.364572  0.000000   \n","ACH-002511  3.727920  0.000000  7.306335  2.833902  3.942984  0.400538   \n","ACH-002512  4.154616  0.000000  6.772282  2.356144  4.128458  0.000000   \n","\n","                3075      2519      2729      4800  ...     89839    1124.1  \\\n","DepMap_ID                                           ...                       \n","ACH-000001  0.910733  5.672991  4.676380  4.013462  ...  1.545968  0.189034   \n","ACH-000002  0.163499  4.161888  4.139961  2.799087  ...  1.761285  0.000000   \n","ACH-000003  0.056584  6.597978  4.734981  4.141596  ...  1.895303  0.344828   \n","ACH-000004  4.957915  3.912650  4.878725  4.971314  ...  2.704872  0.286881   \n","ACH-000005  5.762880  4.152995  5.532629  5.330558  ...  2.580145  0.454176   \n","...              ...       ...       ...       ...  ...       ...       ...   \n","ACH-002508  4.788164  5.529509  4.036503  3.463361  ...  1.485427  0.000000   \n","ACH-002509  1.981853  5.844737  3.471187  4.622345  ...  0.948601  0.014355   \n","ACH-002510  1.495695  6.338424  3.768714  4.216455  ...  0.176323  0.028569   \n","ACH-002511  1.843984  4.697107  4.454176  4.144046  ...  0.632268  0.028569   \n","ACH-002512  3.017922  6.735387  3.798051  5.039577  ...  0.731183  0.000000   \n","\n","             54816.1   11046.1  114483834    548644  114483833    647264  \\\n","DepMap_ID                                                                  \n","ACH-000001  0.275007  0.000000   0.545968  4.424922   0.000000  0.000000   \n","ACH-000002  0.056584  0.000000   0.799087  3.748461   0.000000  0.000000   \n","ACH-000003  0.042644  0.028569   2.914565  5.350144   0.111031  0.000000   \n","ACH-000004  0.070389  0.454176   2.257011  6.182692   0.000000  0.000000   \n","ACH-000005  0.137504  0.084064   1.560715  5.469886   0.000000  0.000000   \n","...              ...       ...        ...       ...        ...       ...   \n","ACH-002508  0.176323  0.000000   2.056584  3.777157   0.000000  0.000000   \n","ACH-002509  0.275007  0.000000   0.807355  5.042644   0.000000  0.000000   \n","ACH-002510  0.042644  0.028569   2.456806  5.454505   0.000000  0.042644   \n","ACH-002511  0.111031  0.028569   1.570463  4.254745   0.000000  0.000000   \n","ACH-002512  0.000000  0.000000   1.673556  3.412782   0.000000  0.000000   \n","\n","            106865373  102724657  \n","DepMap_ID                         \n","ACH-000001   0.124328   0.000000  \n","ACH-000002   0.189034   0.000000  \n","ACH-000003   0.070389   0.000000  \n","ACH-000004   0.782409   0.000000  \n","ACH-000005   0.042644   0.000000  \n","...               ...        ...  \n","ACH-002508   0.286881   0.000000  \n","ACH-002509   1.422233   0.000000  \n","ACH-002510   1.454176   0.042644  \n","ACH-002511   0.855990   0.000000  \n","ACH-002512   0.422233   0.000000  \n","\n","[1377 rows x 19177 columns]"]},"execution_count":31,"metadata":{},"output_type":"execute_result"}],"source":["exp_raw = pd.read_csv('./raw_data/omics_data/cell_exp_raw.csv', index_col=0)\n","mut_raw = pd.read_csv('./raw_data/omics_data/cell_mut_raw.csv', index_col=0)\n","cn_raw = pd.read_csv('./raw_data/omics_data/cell_cn_raw.csv', index_col=0)\n","eff_raw = pd.read_csv('./raw_data/omics_data/cell_eff_raw.csv', index_col=0)\n","dep_raw = pd.read_csv('./raw_data/omics_data/cell_dep_raw.csv', index_col=0)\n","met_raw = pd.read_csv('./raw_data/omics_data/cell_met_raw.csv', index_col=0)\n","exp_raw"]},{"cell_type":"code","execution_count":51,"metadata":{},"outputs":[{"name":"stderr","output_type":"stream","text":["/tmp/ipykernel_27072/2782279984.py:7: RuntimeWarning: invalid value encountered in true_divide\n","  data = (data-means1)/std1\n","/tmp/ipykernel_27072/2782279984.py:7: RuntimeWarning: invalid value encountered in true_divide\n","  data = (data-means1)/std1\n"]},{"name":"stdout","output_type":"stream","text":["(170, 4079)\n","(170, 4079)\n","(170, 4079)\n","(170, 4079)\n","(170, 4079)\n","(170, 4079)\n"]},{"name":"stderr","output_type":"stream","text":["/tmp/ipykernel_27072/2782279984.py:7: RuntimeWarning: invalid value encountered in true_divide\n","  data = (data-means1)/std1\n","/tmp/ipykernel_27072/2782279984.py:7: RuntimeWarning: invalid value encountered in true_divide\n","  data = (data-means1)/std1\n","/tmp/ipykernel_27072/2782279984.py:7: RuntimeWarning: invalid value encountered in true_divide\n","  data = (data-means1)/std1\n"]},{"data":{"text/plain":["array([[-0.65929888, -0.29371101, -0.3456667 , ..., -0.32113319,\n","        -0.20751589, -0.17686495],\n","       [-0.35259911, -0.55027678,  0.86243642, ..., -0.32113319,\n","        -0.20751589, -0.17686495],\n","       [ 0.81905023, -0.77037037,  0.87643153, ..., -0.32113319,\n","        -0.20751589, -0.17686495],\n","       ...,\n","       [ 0.63450427, -0.49849807, -0.88172769, ..., -0.32113319,\n","         0.17637874, -0.17686495],\n","       [-0.91198369,  0.03851141, -0.44252208, ..., -0.32113319,\n","         0.51036901, -0.17686495],\n","       [ 0.80072262, -0.16558187,  0.58852235, ...,  0.74586177,\n","         0.17637874, -0.17686495]])"]},"execution_count":51,"metadata":{},"output_type":"execute_result"}],"source":["exp_norm = process_gene(exp_raw)\n","mut_norm = process_gene(mut_raw)\n","cn_norm = process_gene(cn_raw)\n","eff_norm = process_gene(eff_raw)\n","dep_norm = process_gene(dep_raw)\n","met_norm = process_gene(met_raw)\n","exp_norm"]},{"cell_type":"code","execution_count":53,"metadata":{},"outputs":[{"data":{"text/plain":["array([[[-0.65929888, -0.21863508, -0.5794201 , -0.99297606,\n","          0.68736301, -0.49532403],\n","        [-0.29371101, -0.25712316, -0.60552954,  0.49569812,\n","         -0.37193214, -0.23229456],\n","        [-0.3456667 , -0.3014243 , -0.03800188, -0.22589936,\n","         -0.02315676, -0.35504196],\n","        ...,\n","        [-0.32113319,  0.        ,  0.34150311,  0.        ,\n","          0.        ,  0.        ],\n","        [-0.20751589,  0.        ,  0.10391545,  0.        ,\n","          0.        ,  0.        ],\n","        [-0.17686495,  0.        ,  0.81880147,  0.        ,\n","          0.        ,  0.        ]],\n","\n","       [[-0.35259911, -0.21863508, -0.25785485, -0.06317779,\n","         -0.11917116, -0.49532403],\n","        [-0.55027678, -0.25712316, -0.49403855,  0.02321648,\n","          0.01061242, -0.32063781],\n","        [ 0.86243642, -0.3014243 , -0.6364502 ,  0.08373165,\n","         -0.05021293, -0.03857797],\n","        ...,\n","        [-0.32113319,  0.        ,  0.68043079,  0.        ,\n","          0.        ,  0.        ],\n","        [-0.20751589,  0.        ,  0.87128275,  0.        ,\n","          0.        ,  0.        ],\n","        [-0.17686495,  0.        , -0.75677545,  0.        ,\n","          0.        ,  0.        ]],\n","\n","       [[ 0.81905023, -0.21863508,  0.76363268,  0.65108563,\n","         -0.83561982, -0.49532403],\n","        [-0.77037037,  0.99900342, -0.94111135, -0.59571079,\n","         -0.01245843, -0.11570633],\n","        [ 0.87643153, -0.3014243 ,  0.06083303,  0.93583598,\n","         -0.54035718,  0.68857565],\n","        ...,\n","        [-0.32113319,  0.        ,  0.56086153,  0.        ,\n","          0.        ,  0.        ],\n","        [-0.20751589,  0.        , -0.58074725,  0.        ,\n","          0.        ,  0.        ],\n","        [-0.17686495,  0.        , -0.2818111 ,  0.        ,\n","          0.        ,  0.        ]],\n","\n","       ...,\n","\n","       [[ 0.63450427,  0.99975321,  0.00306068, -0.06317779,\n","         -0.11917116, -0.09322299],\n","        [-0.49849807, -0.25712316, -0.63207598,  0.02321648,\n","          0.01061242, -0.26410532],\n","        [-0.88172769, -0.3014243 , -0.36893543,  0.08373165,\n","         -0.05021293, -0.35264526],\n","        ...,\n","        [-0.32113319,  0.        ,  0.11944985,  0.        ,\n","          0.        ,  0.        ],\n","        [ 0.17637874,  0.        , -0.2012113 ,  0.        ,\n","          0.        ,  0.        ],\n","        [-0.17686495,  0.        , -0.70600883,  0.        ,\n","          0.        ,  0.        ]],\n","\n","       [[-0.91198369, -0.21863508, -0.38208499,  0.21537674,\n","         -0.50898325, -0.49532403],\n","        [ 0.03851141, -0.25712316, -0.27790272,  0.83816286,\n","         -0.48111388,  0.41873175],\n","        [-0.44252208, -0.3014243 ,  0.75232795, -0.15979255,\n","         -0.15219185, -0.32549084],\n","        ...,\n","        [-0.32113319,  0.        , -0.24724421,  0.        ,\n","          0.        ,  0.        ],\n","        [ 0.51036901,  0.        , -0.6128429 ,  0.        ,\n","          0.        ,  0.        ],\n","        [-0.17686495,  0.        , -0.79305999,  0.        ,\n","          0.        ,  0.        ]],\n","\n","       [[ 0.80072262, -0.21863508, -0.15901985,  0.92337063,\n","         -0.65619024,  0.9625379 ],\n","        [-0.16558187, -0.25712316, -0.89356776, -0.44555795,\n","          0.28946925, -0.24399085],\n","        [ 0.58852235, -0.3014243 , -0.11676526,  0.82425655,\n","         -0.51638506,  0.20870296],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.15449377,  0.        ,\n","          0.        ,  0.        ],\n","        [ 0.17637874,  0.        ,  0.63624819,  0.        ,\n","          0.        ,  0.        ],\n","        [-0.17686495,  0.        ,  0.88375659,  0.        ,\n","          0.        ,  0.        ]]])"]},"execution_count":53,"metadata":{},"output_type":"execute_result"}],"source":["# stack six-omics\n","exp_mut_cn_eff_dep_met = np.dstack((exp_norm,mut_norm,cn_norm,eff_norm,dep_norm,met_norm))\n","exp_mut_cn_eff_dep_met"]},{"cell_type":"code","execution_count":55,"metadata":{},"outputs":[{"data":{"text/plain":["{'ACH-000425': array([[-0.65929888, -0.21863508, -0.5794201 , -0.99297606,  0.68736301,\n","         -0.49532403],\n","        [-0.29371101, -0.25712316, -0.60552954,  0.49569812, -0.37193214,\n","         -0.23229456],\n","        [-0.3456667 , -0.3014243 , -0.03800188, -0.22589936, -0.02315676,\n","         -0.35504196],\n","        ...,\n","        [-0.32113319,  0.        ,  0.34150311,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.10391545,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.81880147,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000615': array([[-0.35259911, -0.21863508, -0.25785485, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.55027678, -0.25712316, -0.49403855,  0.02321648,  0.01061242,\n","         -0.32063781],\n","        [ 0.86243642, -0.3014243 , -0.6364502 ,  0.08373165, -0.05021293,\n","         -0.03857797],\n","        ...,\n","        [-0.32113319,  0.        ,  0.68043079,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.87128275,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.75677545,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000579': array([[ 0.81905023, -0.21863508,  0.76363268,  0.65108563, -0.83561982,\n","         -0.49532403],\n","        [-0.77037037,  0.99900342, -0.94111135, -0.59571079, -0.01245843,\n","         -0.11570633],\n","        [ 0.87643153, -0.3014243 ,  0.06083303,  0.93583598, -0.54035718,\n","          0.68857565],\n","        ...,\n","        [-0.32113319,  0.        ,  0.56086153,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.58074725,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.2818111 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000750': array([[ 0.39494748, -0.21863508,  0.50384462, -0.06317779, -0.11917116,\n","         -0.25450108],\n","        [ 0.98491059, -0.25712316,  0.48798449,  0.02321648,  0.01061242,\n","         -0.28124866],\n","        [ 0.83179377, -0.3014243 , -0.6738726 ,  0.08373165, -0.05021293,\n","         -0.18969659],\n","        ...,\n","        [ 0.74586177,  0.        , -0.336187  ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.60876053,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.15708128,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000730': array([[ 0.06196625, -0.21863508, -0.60031672, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [ 0.21326488, -0.25712316,  0.16658592,  0.02321648,  0.01061242,\n","         -0.32070822],\n","        [ 0.77188627, -0.3014243 , -0.35051976,  0.08373165, -0.05021293,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.54716029,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.09939338,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.0283792 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001190': array([[ 0.77835591, -0.21863508, -0.37938644, -0.60765495,  0.60902299,\n","         -0.49532403],\n","        [-0.74290073, -0.25712316, -0.27172644,  0.63815333, -0.4340879 ,\n","         -0.15177326],\n","        [ 0.95085641,  0.9967774 , -0.11769697,  0.89154383, -0.54642843,\n","          0.60229976],\n","        ...,\n","        [-0.32113319,  0.        , -0.09661606,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.51059147,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.35729115,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000788': array([[ 0.93115493, -0.21863508,  0.8446641 ,  0.96899366, -0.7889272 ,\n","          0.58057263],\n","        [ 0.35518308, -0.25712316, -0.29055147,  0.39702858, -0.33266054,\n","         -0.31024948],\n","        [ 0.7764713 , -0.3014243 ,  0.74104567,  0.84377924, -0.56149329,\n","         -0.28273568],\n","        ...,\n","        [-0.32113319,  0.        , -0.26101661,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.65162452,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.81330704,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000147': array([[ 0.27408822, -0.21863508,  0.07922326,  0.61754908, -0.10050786,\n","         -0.29262325],\n","        [ 0.06517257, -0.25712316,  0.86399646, -0.31391174,  0.11705733,\n","         -0.25187186],\n","        [-0.69610936, -0.3014243 ,  0.83762732,  0.18481869, -0.35510167,\n","         -0.4273753 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.86401058,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.99709533,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.86520258,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000651': array([[ 0.47053077, -0.21863508, -0.53028724, -0.28477415,  0.41502941,\n","         -0.12192133],\n","        [-0.1908887 , -0.25712316, -0.39754676, -0.55893589,  0.29734705,\n","         -0.32471565],\n","        [-0.84468167, -0.3014243 , -0.72652199,  0.0521548 , -0.31083339,\n","         -0.05279463],\n","        ...,\n","        [-0.32113319,  0.        , -0.44849351,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.71905774,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.48200021,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000810': array([[ 0.78100968, -0.21863508,  0.6547734 ,  0.92142409, -0.99664517,\n","         -0.49532403],\n","        [-0.07712181, -0.25712316, -0.67153174,  0.65137945, -0.44795998,\n","         -0.26658574],\n","        [ 0.88193171, -0.3014243 ,  0.29922637,  0.90979713, -0.51464786,\n","         -0.01229503],\n","        ...,\n","        [-0.32113319,  0.        ,  0.81259758,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.16002376,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.66253521,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000644': array([[ 0.34815461, -0.21863508,  0.61807174, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [ 0.60356745, -0.25712316,  0.50351353,  0.02321648,  0.01061242,\n","         -0.18258979],\n","        [ 0.81846444, -0.3014243 ,  0.4600618 ,  0.08373165, -0.05021293,\n","          0.75117821],\n","        ...,\n","        [-0.32113319,  0.        , -0.30024604,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.52275079,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.0747182 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000348': array([[ 0.04858317, -0.21863508, -0.02733681, -0.67851099,  0.74366624,\n","         -0.49532403],\n","        [ 0.34087171, -0.25712316, -0.6217802 ,  0.16044208, -0.24465279,\n","         -0.29355983],\n","        [ 0.55360623, -0.3014243 , -0.73426001, -0.91336067,  0.88680309,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.0929148 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.26312819,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.7963212 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000450': array([[ 0.70583448, -0.21863508,  0.72372552,  0.2707967 ,  0.41161499,\n","         -0.42296556],\n","        [-0.90693371, -0.25712316, -0.91951457, -0.85069178,  0.46811615,\n","         -0.28182673],\n","        [ 0.43555385, -0.3014243 , -0.71999449, -0.26763538, -0.29398545,\n","         -0.34204499],\n","        ...,\n","        [-0.32113319,  0.        ,  0.7394209 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.48565028,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.46292501,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000968': array([[ 0.57307592,  0.99975321,  0.9656953 ,  0.89704643, -0.09844554,\n","         -0.49532403],\n","        [ 0.98558916,  0.99900342,  0.84599811,  0.57711164, -0.44607399,\n","         -0.3137914 ],\n","        [ 0.93562407, -0.3014243 , -0.8667132 , -0.86492356,  0.476291  ,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.68080829,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.05142976,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.13028071,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000552': array([[-0.07634913, -0.21863508, -0.3850854 , -0.77216421,  0.74810043,\n","          0.187509  ],\n","        [-0.74807374, -0.25712316, -0.09579059,  0.54521108, -0.43433816,\n","          0.10129104],\n","        [-0.9185255 , -0.3014243 , -0.57799414,  0.07979957, -0.38740735,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.20837115,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.30930345,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.80001254,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000900': array([[ 0.78072454, -0.21863508,  0.57087448, -0.00328204,  0.61918544,\n","         -0.39251406],\n","        [-0.91764625, -0.25712316, -0.574689  ,  0.55120474, -0.3766025 ,\n","         -0.23785521],\n","        [ 0.29021904, -0.3014243 , -0.80101449, -0.74843978,  0.6698518 ,\n","         -0.4732232 ],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.46906455,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.99148669,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.66367881,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000971': array([[ 0.03421406, -0.21863508, -0.32545614, -0.9788239 ,  0.61002504,\n","         -0.32816683],\n","        [ 0.32342828,  0.99900342, -0.19804405,  0.14521168, -0.30945639,\n","         -0.22403696],\n","        [ 0.05183114,  0.9967774 , -0.62629489,  0.24597483, -0.45252398,\n","         -0.4732232 ],\n","        ...,\n","        [ 0.97790679,  0.        , -0.14041333,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.57998662,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.78060908,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000572': array([[ 0.40871109, -0.21863508, -0.39087321, -0.06317779, -0.11917116,\n","         -0.27453593],\n","        [ 0.8695682 , -0.25712316,  0.91280528,  0.02321648,  0.01061242,\n","         -0.21873807],\n","        [ 0.57288104, -0.3014243 , -0.5344489 ,  0.08373165, -0.05021293,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.35762494,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.31468439,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.04796142,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000811': array([[ 0.48642258, -0.21863508, -0.09952809, -0.93329748,  0.53598943,\n","          0.07496328],\n","        [ 0.80453593, -0.25712316, -0.02751198, -0.27046508,  0.01691998,\n","         -0.29764224],\n","        [ 0.55525355, -0.3014243 , -0.48752258,  0.80547913, -0.43195755,\n","         -0.4129369 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.03965907,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.36091712,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.83024661,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000401': array([[ 0.32336657, -0.21863508,  0.41635818, -0.53596413,  0.69909074,\n","          0.63874758],\n","        [-0.01536956, -0.25712316, -0.55346825,  0.4244436 , -0.44179766,\n","         -0.32955118],\n","        [ 0.3822055 , -0.3014243 , -0.41259205, -0.3108192 , -0.33322741,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.40491056,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.76511454,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.16251689,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000463': array([[-0.19823555, -0.21863508, -0.77492463, -0.50391   ,  0.40668881,\n","          0.87021724],\n","        [ 0.26125187, -0.25712316,  0.50304354, -0.29782822, -0.06545313,\n","         -0.27712404],\n","        [-0.38147029, -0.3014243 ,  0.90255434,  0.15499435, -0.28885577,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.75825969,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.8618567 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.19750392,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000614': array([[-0.18116192, -0.21863508,  0.87339909, -0.23369121,  0.56093647,\n","         -0.49532403],\n","        [-0.11381577,  0.99900342, -0.46654534, -0.50706002,  0.38430317,\n","         -0.1552216 ],\n","        [ 0.94817247, -0.3014243 , -0.76726124,  0.03322376, -0.1512817 ,\n","         -0.43495859],\n","        ...,\n","        [-0.32113319,  0.        , -0.47057254,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.54983533,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.79723428,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000008': array([[ 0.72943823, -0.21863508,  0.04322366, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.64326459, -0.25712316, -0.76524444,  0.02321648,  0.01061242,\n","         -0.32955118],\n","        [ 0.93461711,  0.9967774 ,  0.09838308,  0.08373165, -0.05021293,\n","         -0.23624155],\n","        ...,\n","        [-0.32113319,  0.        ,  0.34207203,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.17511252,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.49798198,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000019': array([[-0.00414156, -0.21863508, -0.28760202,  0.4008677 ,  0.31085581,\n","         -0.49532403],\n","        [-0.53448722, -0.25712316,  0.00100724,  0.12997956, -0.31051662,\n","         -0.01130006],\n","        [-0.82736142, -0.3014243 ,  0.43093414, -0.63115152,  0.06015036,\n","         -0.35024392],\n","        ...,\n","        [-0.32113319,  0.        , -0.79620413,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.45602151,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.45905185,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000001': array([[ 0.34348351, -0.21863508,  0.41307298,  0.70635339, -0.44756892,\n","          0.7570566 ],\n","        [ 0.61078481, -0.25712316,  0.73348288, -0.85188209,  0.74522591,\n","         -0.27654433],\n","        [-0.45089585, -0.3014243 ,  0.02855247,  0.93121024, -0.58780066,\n","         -0.21700951],\n","        ...,\n","        [-0.32113319,  0.        , -0.55001857,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.67170187,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.70956455,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000849': array([[ 0.9125846 , -0.21863508,  0.98473664,  0.90755722,  0.03719767,\n","         -0.3940976 ],\n","        [-0.41462565, -0.25712316, -0.80795533, -0.09030458, -0.20630181,\n","         -0.25363503],\n","        [ 0.10038214, -0.3014243 ,  0.51669155,  0.34877191, -0.46718726,\n","         -0.22170373],\n","        ...,\n","        [-0.32113319,  0.        ,  0.94952962,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.93491217,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.29143129,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000304': array([[ 0.80129701, -0.21863508,  0.95989996, -0.13200655,  0.27076531,\n","         -0.49532403],\n","        [ 0.82149309, -0.25712316, -0.00901322, -0.55997404, -0.0209834 ,\n","         -0.16554363],\n","        [ 0.79718911, -0.3014243 , -0.50811568, -0.59240092, -0.0235485 ,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.06107751,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.56126006,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.80013252,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000219': array([[ 0.49226193, -0.21863508, -0.92038894, -0.53543896,  0.50611521,\n","         -0.49532403],\n","        [ 0.16416798, -0.25712316, -0.07529693, -0.01033769, -0.04956646,\n","         -0.2434003 ],\n","        [ 0.61220822, -0.3014243 ,  0.84355059,  0.01699144, -0.18926641,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.02173155,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.92101818,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.25895034,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000555': array([[-0.88436848, -0.21863508, -0.81614216, -0.06317779, -0.11917116,\n","          0.99992156],\n","        [ 0.23504099, -0.25712316,  0.47065518,  0.02321648,  0.01061242,\n","          0.29406253],\n","        [ 0.55153635, -0.3014243 ,  0.44363313,  0.08373165, -0.05021293,\n","          0.83950373],\n","        ...,\n","        [-0.32113319,  0.        , -0.55610595,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.74914713,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.75431976,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000915': array([[ 0.51648713, -0.21863508,  0.34693872,  0.82860395,  0.19453393,\n","         -0.49532403],\n","        [-0.46408479, -0.25712316, -0.58492186,  0.00481912, -0.30172478,\n","         -0.32134174],\n","        [ 0.60273377, -0.3014243 , -0.78633709,  0.81944174, -0.56392815,\n","         -0.36172789],\n","        ...,\n","        [-0.32113319,  0.        ,  0.45982883,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.19096265,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.56069029,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000288': array([[ 0.51075198, -0.21863508,  0.68281298,  0.50140368,  0.10929364,\n","          0.32512626],\n","        [ 0.93263121, -0.25712316,  0.76747873,  0.963798  , -0.52686167,\n","         -0.28565124],\n","        [ 0.88821267, -0.3014243 ,  0.53852908,  0.72042754, -0.53690182,\n","          0.08938339],\n","        ...,\n","        [-0.32113319,  0.        ,  0.85627469,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.56103799,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.60004355,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000148': array([[ 0.77712432, -0.21863508,  0.87872392,  0.75408886, -0.25137554,\n","         -0.3813644 ],\n","        [ 0.90799609, -0.25712316, -0.73969703, -0.82322222,  0.81341274,\n","          0.02393193],\n","        [ 0.69165609, -0.3014243 , -0.8921809 , -0.17341556, -0.24718307,\n","          0.88022167],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.59339844,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.93489942,  0.        ,  0.73130601,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.8793924 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000367': array([[-0.01587837, -0.21863508, -0.43005492, -0.39313102, -0.2645073 ,\n","          0.187509  ],\n","        [ 0.50180628, -0.25712316, -0.16121463,  0.50453969, -0.35847216,\n","          0.10129104],\n","        [ 0.95772884, -0.3014243 , -0.43886385,  0.49217291, -0.24628114,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.05229101,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.4420347 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.71754501,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000376': array([[ 0.51227663, -0.21863508, -0.51365103, -0.20383996,  0.71964448,\n","         -0.49532403],\n","        [ 0.20937054, -0.25712316, -0.37374413, -0.00286177, -0.1261925 ,\n","         -0.3134376 ],\n","        [ 0.26694562, -0.3014243 , -0.56737716, -0.58679231,  0.24831737,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.28454599,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.50901466,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.87863203,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000681': array([[-0.68297514, -0.21863508, -0.88117742, -0.46265125,  0.4959396 ,\n","          0.83677994],\n","        [-0.29123937, -0.25712316,  0.04026413,  0.28269278, -0.3628222 ,\n","         -0.1364807 ],\n","        [-0.38266614, -0.3014243 , -0.08288338, -0.1549002 , -0.29759652,\n","          0.71817822],\n","        ...,\n","        [-0.32113319,  0.        , -0.83285209,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.73726402,  0.        , -0.92279525,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.14372748,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000987': array([[ 0.70712178, -0.21863508, -0.14594951, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [ 0.29500854, -0.25712316, -0.15557829,  0.02321648,  0.01061242,\n","         -0.30804915],\n","        [ 0.96231791, -0.3014243 , -0.4241713 ,  0.08373165, -0.05021293,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.03951865,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.72594887,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.73007949,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000046': array([[-0.50801644, -0.21863508, -0.54742464, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [ 0.39588099, -0.25712316, -0.50754892,  0.02321648,  0.01061242,\n","         -0.24051881],\n","        [ 0.75509359, -0.3014243 ,  0.73816908,  0.08373165, -0.05021293,\n","          0.21916023],\n","        ...,\n","        [-0.32113319,  0.        , -0.51456916,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.63036859,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.72454851,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000997': array([[ 0.65768163,  0.99975321, -0.28288638, -0.9601151 ,  0.75032868,\n","          0.9900845 ],\n","        [ 0.2035002 , -0.25712316, -0.15892655, -0.51009238,  0.44211072,\n","         -0.24826687],\n","        [-0.68548275,  0.9967774 , -0.58470856,  0.04278468, -0.28534726,\n","         -0.28525444],\n","        ...,\n","        [-0.32113319,  0.        , -0.11206996,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.57505826,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.79242599,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000768': array([[ 0.91730772, -0.21863508,  0.94002688, -0.60880951,  0.36390333,\n","         -0.49532403],\n","        [ 0.83054836, -0.25712316,  0.35455074, -0.14452557, -0.24974036,\n","         -0.268116  ],\n","        [ 0.86139235, -0.3014243 , -0.21206301, -0.04037565, -0.41455695,\n","          0.33433938],\n","        ...,\n","        [-0.32113319,  0.        , -0.05303406,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.17588294,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.1797452 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001151': array([[-0.8220823 , -0.21863508, -0.73701669,  0.13710605,  0.66062185,\n","          0.187509  ],\n","        [-0.70512554, -0.25712316, -0.71790181, -0.69984871,  0.73317072,\n","          0.10129104],\n","        [-0.41618231, -0.3014243 ,  0.04692287, -0.45748916,  0.33144352,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.6814933 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.9148881 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.87195882,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000655': array([[ 0.59523105, -0.21863508, -0.53456117, -0.66005559,  0.06233501,\n","         -0.49532403],\n","        [ 0.85751078, -0.25712316,  0.26366596, -0.25081462, -0.18903629,\n","         -0.32955118],\n","        [ 0.81565333, -0.3014243 , -0.40500552, -0.53726392, -0.10638851,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.57638399,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.73726402,  0.        , -0.88804671,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.19472041,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000232': array([[ 0.06572929, -0.21863508, -0.0662428 , -0.07027866, -0.06482193,\n","         -0.39172142],\n","        [ 0.52610815, -0.25712316, -0.02920314,  0.46993936, -0.40674664,\n","         -0.29864328],\n","        [ 0.35591651, -0.3014243 , -0.33660844,  0.9025189 , -0.62805334,\n","         -0.16528648],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.04355535,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.61031753,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.14270465,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000969': array([[-0.99602927, -0.21863508, -0.990135  , -0.8205173 ,  0.47633764,\n","         -0.49532403],\n","        [-0.91060193, -0.25712316, -0.19203579,  0.33048927, -0.40384341,\n","         -0.32162321],\n","        [-0.81273927, -0.3014243 , -0.48110729, -0.87626913,  0.43384431,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.12466243,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.41791339,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.65751215,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000090': array([[-0.60462484, -0.21863508, -0.15279798, -0.70294641,  0.59483894,\n","         -0.49532403],\n","        [-0.97679403, -0.25712316, -0.89923651, -0.93171725,  0.74301977,\n","         -0.18198282],\n","        [-0.73130371, -0.3014243 , -0.96155389,  0.78568468, -0.55244976,\n","         -0.36695518],\n","        ...,\n","        [-0.32113319,  0.        , -0.05712856,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.2138458 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.03213441,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000966': array([[-4.57663403e-01, -2.18635084e-01, -6.15602303e-01,\n","         -9.54989403e-01,  6.29113691e-01, -4.95324029e-01],\n","        [ 7.42700754e-01,  9.99003417e-01,  1.09620812e-04,\n","          1.95850323e-01, -3.43332731e-01, -3.29551178e-01],\n","        [-1.24857615e-01, -3.01424303e-01,  5.08968056e-02,\n","         -9.98635949e-01,  9.99855026e-01, -1.82820424e-01],\n","        ...,\n","        [-3.21133189e-01,  0.00000000e+00,  1.97008449e-01,\n","          0.00000000e+00,  0.00000000e+00,  0.00000000e+00],\n","        [-2.07515888e-01,  0.00000000e+00, -7.04244815e-01,\n","          0.00000000e+00,  0.00000000e+00,  0.00000000e+00],\n","        [-1.76864953e-01,  0.00000000e+00,  5.14128275e-01,\n","          0.00000000e+00,  0.00000000e+00,  0.00000000e+00]]),\n"," 'ACH-000343': array([[ 0.80675216, -0.21863508,  0.60613793,  0.11144395,  0.55902448,\n","         -0.4351926 ],\n","        [ 0.70319348, -0.25712316, -0.58203267, -0.23969729,  0.0583828 ,\n","         -0.32808131],\n","        [-0.07636039, -0.3014243 ,  0.65173505, -0.57915995,  0.38180498,\n","          0.19503716],\n","        ...,\n","        [-0.32113319,  0.        ,  0.79562987,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.4299099 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.73462795,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000696': array([[ 0.83447503, -0.21863508,  0.96199727,  0.11664389,  0.53778305,\n","         -0.49532403],\n","        [ 0.61690199, -0.25712316,  0.5943851 ,  0.0577966 , -0.15894708,\n","         -0.30071478],\n","        [ 0.71599262, -0.3014243 , -0.77400679, -0.57329354,  0.22196848,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.70556726,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.76196506,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.79326233,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000273': array([[ 0.62118476, -0.21863508,  0.98221439, -0.65811143,  0.58801771,\n","          0.53612144],\n","        [ 0.60522055, -0.25712316,  0.26242093, -0.35768348,  0.24495955,\n","         -0.32955118],\n","        [ 0.41763543, -0.3014243 ,  0.54407585,  0.27088569, -0.3391654 ,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.78350107,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.93342589,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.13928978,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000649': array([[-0.32126576, -0.21863508, -0.72285053,  0.59527563,  0.24821754,\n","         -0.49532403],\n","        [ 0.88597685, -0.25712316,  0.78971175, -0.6702025 ,  0.59372215,\n","          0.13008351],\n","        [ 0.43113615, -0.3014243 , -0.22796151, -0.7240773 ,  0.43460305,\n","          0.13966283],\n","        ...,\n","        [-0.32113319,  0.        ,  0.31983244,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.22745626,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.66041054,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000477': array([[ 0.1415758 , -0.21863508,  0.34236115,  0.47518158, -0.17344832,\n","         -0.49532403],\n","        [-0.10499775, -0.25712316, -0.72862576, -0.99020773,  0.99933943,\n","         -0.32955118],\n","        [ 0.93076405, -0.3014243 ,  0.28380489, -0.97835389,  0.95385378,\n","         -0.41384551],\n","        ...,\n","        [ 0.74586177,  0.        , -0.75387212,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.04068085,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.63752234,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000617': array([[-0.55546194, -0.21863508, -0.06093822, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.93084886, -0.25712316, -0.87199851,  0.02321648,  0.01061242,\n","         -0.29205307],\n","        [-0.70137763, -0.3014243 ,  0.98526737,  0.08373165, -0.05021293,\n","         -0.35168528],\n","        ...,\n","        [-0.32113319,  0.        ,  0.05178178,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.25635162,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.98009022,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000433': array([[-0.91435889, -0.21863508, -0.81602828, -0.86751974,  0.45455899,\n","         -0.49532403],\n","        [-0.88497279, -0.25712316, -0.71175615,  0.99815731, -0.53683661,\n","         -0.32955118],\n","        [-0.14466651, -0.3014243 ,  0.98021287,  0.89318216, -0.46624984,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.31041394,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.35971981,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.1106182 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000428': array([[-0.88386313, -0.21863508, -0.55421856, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [ 0.15187888, -0.25712316, -0.4553948 ,  0.02321648,  0.01061242,\n","         -0.32955118],\n","        [ 0.67074353, -0.3014243 , -0.72176316,  0.08373165, -0.05021293,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.49044234,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.53247577,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.84187569,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000551': array([[ 0.22376856, -0.21863508,  0.7302927 ,  0.15632282,  0.48743082,\n","         -0.49532403],\n","        [ 0.95522688, -0.25712316,  0.99999882, -0.99999997,  1.        ,\n","          0.99997949],\n","        [-0.61042663, -0.3014243 ,  0.45953339, -0.1411872 , -0.15448303,\n","         -0.4455601 ],\n","        ...,\n","        [ 0.97790679,  0.        ,  0.80685869,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.55084433,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.31534572,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000338': array([[-0.27425216, -0.21863508,  0.2713417 , -0.06317779, -0.11917116,\n","          0.80177265],\n","        [-0.51314979, -0.25712316, -0.95904514,  0.02321648,  0.01061242,\n","          0.87464356],\n","        [ 0.37729466, -0.3014243 ,  0.82313828,  0.08373165, -0.05021293,\n","          0.99974218],\n","        ...,\n","        [-0.32113319,  0.        , -0.57212042,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.68480957,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.99999979,  0.        , -0.39140938,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000825': array([[-0.91476729, -0.21863508, -0.57532685, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.31182598, -0.25712316, -0.38356145,  0.02321648,  0.01061242,\n","         -0.32955118],\n","        [ 0.70825043, -0.3014243 , -0.677523  ,  0.08373165, -0.05021293,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.04113947,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.87918795,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.43453962,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000861': array([[ 0.36243012, -0.21863508,  0.64010875, -0.81815533,  0.60966187,\n","         -0.49532403],\n","        [ 0.03477218, -0.25712316, -0.53770615,  0.17981618, -0.33316578,\n","         -0.32955118],\n","        [ 0.35205739, -0.3014243 , -0.22093865, -0.51793131, -0.10166712,\n","         -0.45820535],\n","        ...,\n","        [-0.32113319,  0.        ,  0.19359128,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.08031539,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.07080627,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000706': array([[-0.51321787, -0.21863508, -0.72846957, -0.81491209,  0.5728128 ,\n","         -0.49532403],\n","        [-0.42427443, -0.25712316, -0.83064873, -0.05450912, -0.23598762,\n","         -0.0738704 ],\n","        [ 0.07826461, -0.3014243 , -0.47851641,  0.07226538, -0.39008373,\n","          0.9920514 ],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.99864846,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.93251713,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.73706399,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000504': array([[ 0.47726962, -0.21863508,  0.06393404, -0.76936083,  0.69702633,\n","         -0.49532403],\n","        [ 0.97602758, -0.25712316,  0.90995846,  0.87172214, -0.49386526,\n","         -0.32422413],\n","        [ 0.94335689, -0.3014243 ,  0.03868028, -0.0472625 , -0.19423066,\n","         -0.00243259],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.55370715,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.55696182,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.00125401,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000817': array([[ 0.51041253, -0.21863508,  0.74673341,  0.26346498,  0.03597758,\n","          0.85028145],\n","        [-0.63506023, -0.25712316,  0.80417398,  0.51221152, -0.42615122,\n","          0.39535909],\n","        [-0.81448672, -0.3014243 ,  0.60656303,  0.05276323, -0.35723679,\n","          0.83623837],\n","        ...,\n","        [-0.32113319,  0.        ,  0.77270461,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.34970157,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.27747024,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001685': array([[-0.12610758, -0.21863508,  0.87027058, -0.50881506, -0.02293056,\n","          0.187509  ],\n","        [-0.16965485, -0.25712316, -0.29909856, -0.04757994, -0.04641481,\n","          0.10129104],\n","        [-0.93030545, -0.3014243 , -0.62891297, -0.11810124,  0.07400138,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.31233251,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.65537577,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.86846065,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000702': array([[ 0.98599707, -0.21863508,  0.97949036, -0.40140588,  0.22199834,\n","          0.96120683],\n","        [-0.10980438, -0.25712316,  0.98136405, -0.51203556,  0.14457294,\n","          0.99999942],\n","        [-0.63630811, -0.3014243 ,  0.68354311, -0.97365934,  0.95676616,\n","          0.50085468],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.01065652,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.87930078,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.24316876,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000052': array([[ 0.25645336, -0.21863508, -0.77667223, -0.49191508,  0.68561827,\n","         -0.40980348],\n","        [ 0.81545195, -0.25712316,  0.71182606,  0.97209289, -0.52734907,\n","         -0.25268019],\n","        [-0.61495977, -0.3014243 ,  0.58019055, -0.58338381, -0.15877373,\n","         -0.03967219],\n","        ...,\n","        [ 0.97790679,  0.        ,  0.71521006,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.93489942,  0.        , -0.04893534,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.28773614,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000571': array([[ 0.5249649 , -0.21863508,  0.23071484, -0.76775662,  0.66979352,\n","          0.187509  ],\n","        [ 0.73589924, -0.25712316, -0.57750786, -0.14640515,  0.02344178,\n","          0.10129104],\n","        [ 0.17721071, -0.3014243 , -0.15636216,  0.62147802, -0.50294252,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.9781036 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.09130266,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.27955558,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000097': array([[-0.98389659, -0.21863508, -0.85782029,  0.11268531, -0.14920189,\n","         -0.49532403],\n","        [-0.79407514, -0.25712316, -0.3244326 , -0.31946314,  0.15621354,\n","         -0.20005431],\n","        [-0.37549286, -0.3014243 ,  0.99729131, -0.80404455,  0.69026648,\n","         -0.12020521],\n","        ...,\n","        [ 0.99999901,  0.        , -0.35044056,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.5141465 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.79865432,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000028': array([[-0.49229417, -0.21863508, -0.71424328,  0.12387936,  0.59148785,\n","         -0.49532403],\n","        [-0.20235567, -0.25712316,  0.38770807,  0.36969121, -0.38784474,\n","         -0.20870234],\n","        [-0.76873448, -0.3014243 ,  0.71212518,  0.01068944, -0.34689106,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.61282346,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.86222095,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.05490599,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000573': array([[-0.17042818, -0.21863508, -0.95203361, -0.93205208,  0.75499017,\n","         -0.49532403],\n","        [ 0.75760169,  0.99900342,  0.67909663, -0.33203171,  0.00280835,\n","         -0.22276941],\n","        [ 0.87929713, -0.3014243 ,  0.94810623,  0.63339872, -0.53510792,\n","         -0.15300305],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.71360615,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.97228831,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.85219777,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000943': array([[-0.96831979, -0.21863508, -0.45523283,  0.27223465,  0.48819874,\n","         -0.40824357],\n","        [ 0.35735915,  0.99900342,  0.99036303,  0.35423332, -0.33614285,\n","         -0.31908792],\n","        [ 0.68672576,  0.9967774 , -0.60535989, -0.02980402, -0.28963856,\n","          0.49218477],\n","        ...,\n","        [-0.32113319,  0.        , -0.23810521,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.55458913,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.99999832,  0.        ,  0.74391288,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000421': array([[ 0.0926798 , -0.21863508,  0.05664869,  0.48816944, -0.58948734,\n","         -0.49532403],\n","        [ 0.04373167, -0.25712316,  0.18135553,  0.43404599, -0.3784362 ,\n","         -0.22105328],\n","        [-0.20537394, -0.3014243 , -0.39185031,  0.68725977, -0.51312931,\n","         -0.39598027],\n","        ...,\n","        [-0.32113319,  0.        ,  0.19932694,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.28792848,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.76708802,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000395': array([[-0.50395709, -0.21863508, -0.87305356,  0.35054897,  0.2085771 ,\n","          0.187509  ],\n","        [-0.3846849 , -0.25712316, -0.6290996 , -0.35200085,  0.03193227,\n","          0.10129104],\n","        [-0.45806865, -0.3014243 ,  0.21078557,  0.14711907, -0.34702888,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.99998855,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.9803535 ,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.99805771,  0.        ,  0.40247137,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000115': array([[ 0.02447318, -0.21863508, -0.51551525, -0.90354909,  0.28244379,\n","         -0.29860686],\n","        [ 0.47799221, -0.25712316,  0.66370005, -0.06848539,  0.07418206,\n","         -0.11686759],\n","        [-0.83653823, -0.3014243 , -0.73829453,  0.64793025, -0.09683818,\n","         -0.20129056],\n","        ...,\n","        [-0.32113319,  0.        , -0.41502428,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.71158889,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.46228916,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001061': array([[-0.22103439,  0.99975321,  0.09685659, -0.44943598,  0.64079748,\n","          0.187509  ],\n","        [-0.75936466, -0.25712316, -0.059594  , -0.43220121,  0.00408565,\n","          0.10129104],\n","        [-0.79850501, -0.3014243 , -0.45681741,  0.63022483, -0.56533993,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.0628024 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.56888985,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.84383715,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000322': array([[ 0.54480436, -0.21863508, -0.16106201,  0.84748132, -0.67494511,\n","         -0.49532403],\n","        [ 0.44835181, -0.25712316, -0.24377823,  0.11161963, -0.22278857,\n","         -0.22448415],\n","        [ 0.8869016 , -0.3014243 ,  0.1840494 ,  0.35581611, -0.20104607,\n","         -0.19497334],\n","        ...,\n","        [-0.32113319,  0.        , -0.70421472,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.65242951,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.90608026,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000657': array([[ 0.68102317, -0.21863508, -0.30586397,  0.24595935,  0.27055996,\n","         -0.49532403],\n","        [ 0.5308976 , -0.25712316, -0.03259984,  0.53304132, -0.44482941,\n","         -0.20080757],\n","        [-0.33733864, -0.3014243 ,  0.87176981,  0.5619382 , -0.56134615,\n","         -0.4732232 ],\n","        ...,\n","        [ 0.97790679,  0.        , -0.03842809,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.48671514,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.99099405,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000950': array([[-0.9115659 ,  0.99975321, -0.40456291, -0.91382729,  0.73605527,\n","         -0.05596955],\n","        [ 0.27649024, -0.25712316, -0.29229756, -0.2831758 , -0.06240379,\n","         -0.22805827],\n","        [-0.8231156 , -0.3014243 , -0.67516707, -0.75883647,  0.26626054,\n","          0.23682146],\n","        ...,\n","        [-0.32113319,  0.        , -0.26843634,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.65984885,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.99925892,  0.        , -0.81892368,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000757': array([[ 0.36373396, -0.21863508, -0.09415123,  0.01708288, -0.16329429,\n","          0.187509  ],\n","        [-0.92212926, -0.25712316, -0.8945156 , -0.64192215,  0.1893335 ,\n","          0.10129104],\n","        [-0.86719205, -0.3014243 , -0.47509094, -0.88600453,  0.6007609 ,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.05655342,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        ,  0.9342137 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.35499167,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000335': array([[-0.08469682, -0.21863508, -0.66133985,  0.95111012, -0.99545606,\n","         -0.49532403],\n","        [ 0.83226798, -0.25712316,  0.48865407,  0.80694899, -0.49191448,\n","         -0.30413723],\n","        [ 0.87112734, -0.3014243 , -0.83696186, -0.24048568, -0.31189003,\n","         -0.12614117],\n","        ...,\n","        [-0.32113319,  0.        , -0.55158014,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.17857746,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.60245093,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000713': array([[ 0.82981204,  0.99975321,  0.9634713 ,  0.73584891, -0.77657594,\n","         -0.49532403],\n","        [-0.93651683, -0.25712316, -0.97185431, -0.64447089, -0.00925951,\n","         -0.3244348 ],\n","        [-0.79487698, -0.3014243 , -0.97933821, -0.104019  , -0.27456869,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.89008263,  0.        ,  0.        ,\n","          0.        ],\n","        [ 1.        ,  0.        ,  0.9902199 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.00172773,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000291': array([[-0.59798602, -0.21863508, -0.44166846,  0.69024269,  0.52342596,\n","         -0.49532403],\n","        [-0.7784356 , -0.25712316, -0.0224434 , -0.48571983,  0.42831356,\n","          0.22895165],\n","        [-0.90703564, -0.3014243 , -0.55903459, -0.42952763,  0.16224241,\n","          0.57252343],\n","        ...,\n","        [-0.32113319,  0.        , -0.29840638,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.52634513,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.93605906,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001418': array([[-0.99211699, -0.21863508, -0.87464089,  0.87441635, -0.71370955,\n","          0.187509  ],\n","        [-0.90908543,  0.99900342,  0.06263518,  0.49123809, -0.40322497,\n","          0.10129104],\n","        [-0.63184   , -0.3014243 ,  0.52351783, -0.99033717,  0.99953544,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.48057878,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.51036901,  0.        ,  0.97720613,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.09721427,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000665': array([[-0.54145357, -0.21863508, -0.78511825, -0.5350952 ,  0.58689802,\n","         -0.49532403],\n","        [-0.05268423, -0.25712316, -0.75836266,  0.53171858, -0.40198045,\n","         -0.29613945],\n","        [ 0.7951178 , -0.3014243 ,  0.57049737,  0.2670919 , -0.31004862,\n","         -0.21073493],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.48586568,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.21634702,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.42692814,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000035': array([[-0.41990949, -0.21863508, -0.91471768, -0.67107197,  0.64824623,\n","         -0.49532403],\n","        [ 0.24135094, -0.25712316,  0.20310045,  0.21543226, -0.30887704,\n","         -0.325628  ],\n","        [ 0.09030692, -0.3014243 , -0.38500597, -0.34731699, -0.05131188,\n","         -0.4732232 ],\n","        ...,\n","        [ 0.74586177,  0.        , -0.14839232,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.38759618,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.57512656,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000906': array([[-0.22198487, -0.21863508,  0.30571527, -0.08923657,  0.58716076,\n","          0.99998884],\n","        [ 0.55220517, -0.25712316,  0.18828646, -0.04751312, -0.17334982,\n","         -0.32225631],\n","        [ 0.88716551, -0.3014243 , -0.38627404,  0.70015136, -0.58893585,\n","         -0.25733805],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.4743298 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.07293538,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.60274995,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001374': array([[ 0.19107006, -0.21863508, -0.1819037 , -0.21537288, -0.29614567,\n","          0.187509  ],\n","        [ 0.48372415, -0.25712316, -0.08421127, -0.16776037, -0.26522533,\n","          0.10129104],\n","        [-0.51162546, -0.3014243 , -0.48771885, -0.67939592,  0.03780129,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.02198438,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.4730006 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.4902672 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000311': array([[-0.8635208 , -0.21863508, -0.70781212,  0.68696165, -0.63211014,\n","         -0.49532403],\n","        [-0.86469596, -0.25712316, -0.58431931,  0.61510682, -0.45010561,\n","         -0.32955118],\n","        [-0.92703879, -0.3014243 , -0.78113553,  0.95018993, -0.60327562,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.61474331,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.77115118,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.62168667,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000783': array([[ 0.82115166, -0.21863508,  0.94246308,  0.40600383, -0.56295117,\n","         -0.49532403],\n","        [ 0.73673472, -0.25712316,  0.13366813, -0.64968665,  0.711627  ,\n","         -0.32955118],\n","        [-0.0325003 , -0.3014243 ,  0.96284603, -0.56365347,  0.77126341,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.97865853,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.17188389,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.47775594,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000934': array([[ 0.69427472, -0.21863508,  0.20142633,  0.99914939, -0.99999986,\n","         -0.49532403],\n","        [ 0.62354013, -0.25712316,  0.41267128,  0.17758675, -0.13507095,\n","         -0.30477807],\n","        [-0.37310283,  0.9967774 , -0.8520002 , -0.06677966,  0.10576107,\n","          0.1078319 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.7430981 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.28384472,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.83284652,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000927': array([[-0.04930211, -0.21863508, -0.04057132, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [ 0.91802406, -0.25712316,  0.90053359,  0.02321648,  0.01061242,\n","         -0.28752411],\n","        [-0.89275749, -0.3014243 , -0.84973364,  0.08373165, -0.05021293,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.7015645 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.64796228,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.79554972,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000277': array([[ 0.57055462, -0.21863508,  0.08746905,  0.34807903,  0.05345662,\n","          0.81911942],\n","        [-0.61207862, -0.25712316, -0.66416249, -0.0487923 , -0.1017828 ,\n","         -0.14517288],\n","        [-0.76968999, -0.3014243 , -0.05418972, -0.10905208, -0.05424865,\n","          0.1423481 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.67107173,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.00275952,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.39709226,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000568': array([[-0.98416328, -0.21863508,  0.13638959, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.96462922, -0.25712316, -0.78664631,  0.02321648,  0.01061242,\n","         -0.29205307],\n","        [-0.83653823, -0.3014243 ,  0.03326735,  0.08373165, -0.05021293,\n","         -0.18229074],\n","        ...,\n","        [-0.32113319,  0.        , -0.84471193,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.09581793,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.98903365,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000349': array([[-0.84043722, -0.21863508, -0.57725877, -0.06317779, -0.11917116,\n","          0.92361658],\n","        [-0.03783429, -0.25712316, -0.04498336,  0.02321648,  0.01061242,\n","         -0.22299315],\n","        [-0.86644379, -0.3014243 ,  0.03231151,  0.08373165, -0.05021293,\n","          0.320151  ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.25940944,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        ,  0.69729514,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.24361528,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000759': array([[-0.65806727, -0.21863508, -0.80423969, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.17781134, -0.25712316,  0.60674586,  0.02321648,  0.01061242,\n","         -0.13786674],\n","        [-0.48669649, -0.3014243 ,  0.97772554,  0.08373165, -0.05021293,\n","         -0.36315579],\n","        ...,\n","        [-0.32113319,  0.        , -0.98277759,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.28000074,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.61001981,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000473': array([[-0.07943832, -0.21863508, -0.53105666, -0.98088878,  0.73471659,\n","          0.99782539],\n","        [-0.38549751, -0.25712316, -0.24050631, -0.08750601, -0.27100902,\n","         -0.15460884],\n","        [-0.87817106, -0.3014243 , -0.50903313,  0.71074806, -0.46033041,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.20909065,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.66951581,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.84909552,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000384': array([[-0.32440872, -0.21863508, -0.32027648, -0.06317779, -0.11917116,\n","          0.07961858],\n","        [-0.54952924, -0.25712316, -0.38906063,  0.02321648,  0.01061242,\n","         -0.24723561],\n","        [-0.73130371, -0.3014243 , -0.21302906,  0.08373165, -0.05021293,\n","          0.02441198],\n","        ...,\n","        [-0.32113319,  0.        , -0.17690641,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.25650911,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.80154079,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000880': array([[ 0.76881269, -0.21863508, -0.46961916,  0.43999456,  0.5190311 ,\n","          0.30487814],\n","        [ 0.76228059, -0.25712316, -0.32213093,  0.37789936, -0.40664622,\n","         -0.24288343],\n","        [-0.20537394, -0.3014243 ,  0.80463629,  0.81141458, -0.61585638,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.33336041,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.57267643,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.84852443,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000547': array([[ 0.56441077, -0.21863508,  0.09126281,  0.8490766 , -0.4532573 ,\n","         -0.39646852],\n","        [-0.67847392, -0.25712316,  0.68475448, -0.0307997 , -0.32029287,\n","         -0.2766168 ],\n","        [ 0.31406284, -0.3014243 , -0.97238156, -0.23189764, -0.2801544 ,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.09933305,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.16288718,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.33036481,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000396': array([[ 0.96045227, -0.21863508,  0.99569296, -0.73535565,  0.36415666,\n","          0.99789349],\n","        [ 0.05855095,  0.99900342,  0.87135348,  0.58694428, -0.45232377,\n","         -0.1914506 ],\n","        [ 0.80365826, -0.3014243 , -0.60310827, -0.89603219,  0.11336262,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.06037756,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.79763285,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.37361963,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000720': array([[ 0.51832831, -0.21863508,  0.70709422,  0.98000752, -0.62745223,\n","         -0.4450105 ],\n","        [ 0.83694839, -0.25712316,  0.70714832, -0.20701453, -0.059171  ,\n","         -0.23741092],\n","        [ 0.79821416, -0.3014243 ,  0.37882008,  0.53782187, -0.4774605 ,\n","         -0.4732232 ],\n","        ...,\n","        [ 0.97790679,  0.        , -0.12691806,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.71887797,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.32081307,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000724': array([[ 0.95526878, -0.21863508,  0.99846623,  0.40904565, -0.38992729,\n","          0.187509  ],\n","        [-0.62259976, -0.25712316,  0.7649605 , -0.36393056, -0.07910859,\n","          0.10129104],\n","        [-0.66715485, -0.3014243 ,  0.14509487,  0.8456475 , -0.49493861,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.87081018,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.08403051,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.01303658,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000802': array([[ 0.01616914, -0.21863508, -0.01087284,  0.43014612,  0.53853251,\n","          0.92538573],\n","        [-0.02695811, -0.25712316,  0.30043234,  0.10428773, -0.29819974,\n","         -0.2531944 ],\n","        [-0.52226337, -0.3014243 , -0.16827426, -0.11363384, -0.34050696,\n","          0.34982131],\n","        ...,\n","        [-0.32113319,  0.        ,  0.92331314,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        ,  0.9695071 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.05504771,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000896': array([[ 0.81405425, -0.21863508,  0.95722877,  0.98126386, -0.9901    ,\n","         -0.49532403],\n","        [-0.20809667, -0.25712316, -0.56652382, -0.42487308,  0.02880454,\n","          0.83146998],\n","        [ 0.26174508, -0.3014243 ,  0.19239284, -0.32445415, -0.19800478,\n","          0.99999998],\n","        ...,\n","        [-0.32113319,  0.        , -0.68739954,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.60482149,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.13183819,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000522': array([[ 0.27554263, -0.21863508,  0.30508741,  0.88701003, -0.12232818,\n","         -0.18590966],\n","        [ 0.98590842, -0.25712316,  0.42367679,  0.69982731, -0.46316278,\n","         -0.29427682],\n","        [ 0.90248068, -0.3014243 , -0.81336509,  0.76313283, -0.53237116,\n","         -0.12182498],\n","        ...,\n","        [-0.32113319,  0.        ,  0.4788518 ,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.51036901,  0.        , -0.16405038,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.65019868,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000018': array([[-0.18337352, -0.21863508, -0.70902353,  0.50883841,  0.32623962,\n","         -0.49532403],\n","        [ 0.74988881, -0.25712316,  0.26070049, -0.53996605, -0.05446824,\n","         -0.17362311],\n","        [ 0.82195864, -0.3014243 , -0.79538389, -0.52075696, -0.21267974,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.27877937,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.35620121,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.92163262,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000486': array([[-0.38336394, -0.21863508, -0.5006352 ,  0.73043096,  0.22391724,\n","         -0.43898116],\n","        [-0.79048475, -0.25712316,  0.45317362,  0.72606811, -0.48509475,\n","         -0.32955118],\n","        [-0.13253423,  0.9967774 ,  0.4449956 , -0.39616819, -0.16507185,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.38947372,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.59213848,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.11264971,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000545': array([[-0.73300956, -0.21863508, -0.68486418,  0.86133006, -0.74094956,\n","          0.89021408],\n","        [-0.85167657,  0.99900342,  0.69011443,  0.39515805, -0.42197317,\n","         -0.2036678 ],\n","        [-0.24563568, -0.3014243 ,  0.27311044,  0.79460558, -0.59732904,\n","         -0.15728111],\n","        ...,\n","        [-0.32113319,  0.        ,  0.15896364,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.70529692,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.34453413,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000621': array([[ 0.48464022, -0.21863508,  0.36463155, -0.97016752,  0.64625745,\n","          0.98472811],\n","        [ 0.05928814, -0.25712316, -0.53843509,  0.57106224, -0.36296068,\n","         -0.22329143],\n","        [-0.33139757, -0.3014243 , -0.22810471,  0.92216626, -0.50373938,\n","         -0.24089239],\n","        ...,\n","        [-0.32113319,  0.        , -0.04555904,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.75947984,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.96795278,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000668': array([[-0.56101558, -0.21863508, -0.33202768, -0.94736714,  0.26022499,\n","         -0.49532403],\n","        [ 0.05559857, -0.25712316, -0.11984861, -0.78134173,  0.56712425,\n","         -0.32955118],\n","        [ 0.09947054, -0.3014243 ,  0.80660764,  0.83271638, -0.40144646,\n","         -0.31763028],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.9597131 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.95432599,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.81723029,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000910': array([[-0.20361583, -0.21863508, -0.5155655 , -0.661194  ,  0.55183783,\n","         -0.49532403],\n","        [-0.30935709, -0.25712316, -0.3284259 , -0.30993267,  0.05218463,\n","         -0.32955118],\n","        [-0.80300133, -0.3014243 ,  0.77305401, -0.42585163,  0.08133627,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.30811171,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.79596496,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.96697497,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000699': array([[ 0.72320833, -0.21863508,  0.45950578, -0.12967961,  0.67736538,\n","          0.95192893],\n","        [ 0.73082116, -0.25712316,  0.73038035, -0.18431271,  0.02075716,\n","          0.67644894],\n","        [ 0.86634009,  0.9967774 , -0.17337673,  0.88446852, -0.54791045,\n","          0.6599015 ],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.23268591,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.92475878,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.1238704 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000536': array([[ 0.78984613, -0.21863508,  0.56667358, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [ 0.72541058, -0.25712316,  0.94773511,  0.02321648,  0.01061242,\n","         -0.23911347],\n","        [-0.60701841, -0.3014243 ,  0.46625247,  0.08373165, -0.05021293,\n","         -0.28676382],\n","        ...,\n","        [-0.32113319,  0.        , -0.68118273,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.4141033 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.97576517,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000111': array([[ 0.9203368 , -0.21863508,  0.96930493,  0.48420438,  0.17229403,\n","         -0.49532403],\n","        [ 0.93503813, -0.25712316,  0.57916785, -0.51039068,  0.10955072,\n","         -0.12390564],\n","        [-0.17591501, -0.3014243 ,  0.95779685,  0.07011775, -0.37534636,\n","         -0.23313494],\n","        ...,\n","        [-0.32113319,  0.        ,  0.98516756,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.78119281,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.62657138,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000212': array([[-0.39046754, -0.21863508,  0.64397664, -0.66975451,  0.41798302,\n","          0.81286008],\n","        [-0.75936466, -0.25712316, -0.32772438,  0.8497535 , -0.49862147,\n","         -0.03388949],\n","        [ 0.2952018 , -0.3014243 , -0.91480439,  0.7780248 , -0.531943  ,\n","          0.99992688],\n","        ...,\n","        [-0.32113319,  0.        ,  0.52981314,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.21801424,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.10011518,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000352': array([[-0.38212672, -0.21863508, -0.6763201 , -0.77144416,  0.75314241,\n","         -0.49532403],\n","        [ 0.09279922, -0.25712316,  0.26932824,  0.37077534, -0.36238062,\n","         -0.22418604],\n","        [-0.5990389 , -0.3014243 ,  0.67578301, -0.08650324, -0.23933052,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.05249411,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.93138673,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.93792928,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000856': array([[-0.14680925,  0.99975321, -0.25523001, -0.41511866,  0.7244494 ,\n","         -0.49532403],\n","        [ 0.7449224 , -0.25712316, -0.04952712,  0.63707389, -0.46326587,\n","         -0.21933578],\n","        [-0.3982213 , -0.3014243 , -0.52392062,  0.84026998, -0.60287131,\n","         -0.44468134],\n","        ...,\n","        [-0.32113319,  0.        , -0.14283016,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.46117041,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.81488983,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000624': array([[-0.83312202, -0.21863508,  0.79507867,  0.99063317, -0.96350887,\n","          0.2398731 ],\n","        [-0.89699882, -0.25712316, -0.29831139, -0.02422748, -0.04936333,\n","         -0.21050309],\n","        [-0.82736142, -0.3014243 ,  0.46251886, -0.26768441,  0.05723507,\n","         -0.43762047],\n","        ...,\n","        [-0.32113319,  0.        , -0.47279874,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.93208326,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.82979907,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000223': array([[-6.77158750e-02, -2.18635084e-01, -1.56859329e-01,\n","          9.01163799e-02,  5.58705564e-01,  2.51315052e-01],\n","        [-3.71660612e-01, -2.57123159e-01, -1.47848783e-01,\n","          6.53864646e-01, -4.21371253e-01, -1.87819085e-01],\n","        [ 9.59920221e-04, -3.01424303e-01, -2.05470981e-01,\n","         -8.56503965e-01,  8.47682147e-01, -2.24827531e-01],\n","        ...,\n","        [-3.21133189e-01,  0.00000000e+00, -7.96070388e-01,\n","          0.00000000e+00,  0.00000000e+00,  0.00000000e+00],\n","        [-2.07515888e-01,  0.00000000e+00,  9.91222511e-01,\n","          0.00000000e+00,  0.00000000e+00,  0.00000000e+00],\n","        [-1.76864953e-01,  0.00000000e+00,  8.04642625e-01,\n","          0.00000000e+00,  0.00000000e+00,  0.00000000e+00]]),\n"," 'ACH-000276': array([[ 0.7922091 , -0.21863508,  0.7021032 ,  0.61723028, -0.40241618,\n","          0.187509  ],\n","        [ 0.72802324, -0.25712316, -0.27659013, -0.39603   , -0.04941748,\n","          0.10129104],\n","        [ 0.78732624, -0.3014243 , -0.5921519 , -0.72188868,  0.21735284,\n","          0.07264418],\n","        ...,\n","        [ 0.99999901,  0.        ,  0.93367232,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.18227133,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.99890389,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000374': array([[ 0.65236674, -0.21863508,  0.82218807, -0.18673771,  0.33087181,\n","         -0.49532403],\n","        [-0.25497885, -0.25712316, -0.68523165, -0.36857764,  0.00375907,\n","         -0.268116  ],\n","        [ 0.37667764, -0.3014243 , -0.65417038,  0.43419828, -0.42974306,\n","         -0.17645727],\n","        ...,\n","        [ 0.74586177,  0.        , -0.5584306 ,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        ,  0.5730295 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.9359117 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001819': array([[-0.89332691, -0.21863508, -0.54039265, -0.93361742,  0.54515146,\n","          0.187509  ],\n","        [-0.81100146, -0.25712316, -0.50337149, -0.31973172,  0.16929228,\n","          0.10129104],\n","        [-0.78383064, -0.3014243 ,  0.98120369, -0.94799314,  0.97026034,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.11315318,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        ,  0.90727395,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.89198352,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001390': array([[-0.99275627, -0.21863508,  0.72227393, -0.00554439, -0.07472109,\n","          0.187509  ],\n","        [-0.97863171, -0.25712316, -0.69827241,  0.76727808, -0.49339415,\n","          0.10129104],\n","        [-0.93505638, -0.3014243 , -0.85687192,  0.58713215, -0.51958895,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.69227387,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.51497539,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.0496518 ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000902': array([[ 0.32702135, -0.21863508, -0.35933541, -0.06317779, -0.11917116,\n","          0.187509  ],\n","        [ 0.93737484, -0.25712316, -0.11153902,  0.02321648,  0.01061242,\n","          0.10129104],\n","        [-0.39343354, -0.3014243 ,  0.98780271,  0.08373165, -0.05021293,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.18801491,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.51188708,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.58879039,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000480': array([[ 0.23646735, -0.21863508, -0.77275539,  0.04920323,  0.27287971,\n","         -0.11822872],\n","        [ 0.16823455, -0.25712316,  0.51780616,  0.92554566, -0.51804384,\n","         -0.30911424],\n","        [-0.7045238 , -0.3014243 , -0.83188572,  0.47107407, -0.48693291,\n","         -0.38995701],\n","        ...,\n","        [-0.32113319,  0.        , -0.67307317,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.98471681,  0.        , -0.77014709,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.88615826,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000258': array([[ 0.00394684, -0.21863508, -0.39806146,  0.65630101, -0.95179869,\n","         -0.49532403],\n","        [-0.33894212, -0.25712316, -0.18384127,  0.96942436, -0.47430489,\n","         -0.32955118],\n","        [-0.31953616, -0.3014243 ,  0.9925109 , -0.99949   ,  0.99999959,\n","         -0.41384551],\n","        ...,\n","        [-0.32113319,  0.        , -0.1166144 ,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.42633478,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.82374044,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000007': array([[-0.4510717 , -0.21863508, -0.44229075, -0.65372436,  0.58421926,\n","         -0.49532403],\n","        [-0.33483944, -0.25712316,  0.8614787 , -0.10555817, -0.24282129,\n","         -0.25400215],\n","        [-0.94402058, -0.3014243 ,  0.73420671,  0.4382651 , -0.51612834,\n","          0.57325964],\n","        ...,\n","        [-0.32113319,  0.        , -0.2703996 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.66468277,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.81737495,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000958': array([[-0.9469478 , -0.21863508, -0.3566191 , -0.27042094,  0.11614119,\n","         -0.49532403],\n","        [ 0.25508052, -0.25712316, -0.24597913,  0.50407084, -0.39357288,\n","         -0.26037815],\n","        [-0.01515098,  0.9967774 , -0.54759316,  0.55982973, -0.48002878,\n","         -0.25938354],\n","        ...,\n","        [-0.32113319,  0.        , -0.20191553,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.51643051,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.78025154,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000403': array([[-0.1339388 , -0.21863508, -0.2258521 , -0.41585994, -0.60920712,\n","         -0.43973701],\n","        [ 0.08847331, -0.25712316,  0.84444882,  0.83527551, -0.45917223,\n","         -0.02016593],\n","        [ 0.85452044,  0.9967774 ,  0.61217934,  0.72441671, -0.37711429,\n","         -0.38202985],\n","        ...,\n","        [-0.32113319,  0.        , -0.92414786,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.8790912 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.728643  ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000680': array([[-0.6385643 , -0.21863508, -0.51571238,  0.5565291 , -0.55863752,\n","         -0.49532403],\n","        [-0.00461574, -0.25712316,  0.82723761, -0.97524201,  0.74885757,\n","         -0.27900673],\n","        [-0.80745413,  0.9967774 , -0.37663425, -0.99747064,  0.91882586,\n","         -0.26295754],\n","        ...,\n","        [-0.32113319,  0.        , -0.86838525,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.24837156,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.70699739,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000820': array([[-0.60647464, -0.21863508, -0.00774599,  0.15535654, -0.80734037,\n","         -0.49532403],\n","        [-0.20399547, -0.25712316,  0.07568321,  0.31780032, -0.38930968,\n","         -0.32955118],\n","        [-0.83900135, -0.3014243 ,  0.74523235,  0.84470091, -0.46659696,\n","          0.41526179],\n","        ...,\n","        [-0.32113319,  0.        , -0.86110188,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.60083882,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.93372569,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000169': array([[ 0.60775726, -0.21863508, -0.81725948,  0.68503054,  0.33264885,\n","         -0.49532403],\n","        [ 0.96453701, -0.25712316,  0.85205561,  0.22815636, -0.3417269 ,\n","         -0.16554363],\n","        [ 0.9465558 , -0.3014243 ,  0.58039257,  0.90621392, -0.60335502,\n","          0.56956931],\n","        ...,\n","        [-0.32113319,  0.        ,  0.89723868,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.70526722,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.99805771,  0.        , -0.82251116,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000530': array([[ 0.88437466, -0.21863508,  0.94962999, -0.06317779, -0.11917116,\n","          0.86838655],\n","        [ 0.6361367 , -0.25712316, -0.8778657 ,  0.02321648,  0.01061242,\n","          0.2434011 ],\n","        [-0.08380476, -0.3014243 , -0.29656344,  0.08373165, -0.05021293,\n","          0.47369978],\n","        ...,\n","        [-0.32113319,  0.        ,  0.77056313,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.4650364 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.85017172,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000747': array([[ 0.78738345, -0.21863508,  0.70259594,  0.6740584 ,  0.26308603,\n","          0.187509  ],\n","        [ 0.41405684, -0.25712316, -0.47559743, -0.14619064, -0.21773644,\n","          0.10129104],\n","        [ 0.32022484, -0.3014243 ,  0.52505476,  0.83802898, -0.55721948,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.22866946,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.05440071,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.45901435,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001196': array([[-0.67654095, -0.21863508, -0.93392496,  0.88223043, -0.18595242,\n","          0.187509  ],\n","        [ 0.6071943 , -0.25712316,  0.89630705,  0.78310108, -0.49220968,\n","          0.10129104],\n","        [ 0.5752163 , -0.3014243 , -0.64229689,  0.23612643, -0.41955499,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.82930109,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.59742456,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.68173656,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001396': array([[-0.9630733 , -0.21863508,  0.85016474, -0.65466936, -0.64863901,\n","          0.187509  ],\n","        [-0.95470012, -0.25712316, -0.28280332,  0.75913243, -0.40802596,\n","          0.10129104],\n","        [-0.89208394, -0.3014243 ,  0.9235038 , -0.99928288,  0.99971461,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.15657187,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.13438354,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.64395705,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000582': array([[ 0.4640794 , -0.21863508,  0.69348392, -0.06317779, -0.11917116,\n","         -0.11453284],\n","        [-0.39604517, -0.25712316, -0.73132274,  0.02321648,  0.01061242,\n","         -0.15108315],\n","        [ 0.9069613 , -0.3014243 , -0.34959305,  0.08373165, -0.05021293,\n","         -0.37687029],\n","        ...,\n","        [ 0.74586177,  0.        , -0.1825794 ,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        ,  0.87398153,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.55305839,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001458': array([[-0.99776597, -0.21863508, -0.91311055,  0.94271478, -0.99823794,\n","          0.187509  ],\n","        [-0.81867134, -0.25712316,  0.0931264 ,  0.26936617, -0.36924293,\n","          0.10129104],\n","        [-0.9632994 ,  0.9967774 , -0.48530751, -0.82248314,  0.25988164,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.90290026,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.43887104,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.42462839,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000860': array([[ 0.25670058, -0.21863508,  0.12516298,  0.18301039, -0.06190042,\n","         -0.49532403],\n","        [ 0.49413779, -0.25712316,  0.59783761, -0.58989675,  0.25044036,\n","         -0.32955118],\n","        [-0.01616496, -0.3014243 ,  0.41962368, -0.86509606,  0.52372548,\n","         -0.3834329 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.9440889 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.68762895,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.49607544,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000837': array([[ 0.00961997, -0.21863508, -0.55777004, -0.23235542,  0.6670137 ,\n","         -0.39251406],\n","        [-0.83299181, -0.25712316, -0.39948681, -0.13868436, -0.22779516,\n","         -0.28175448],\n","        [ 0.72873819, -0.3014243 ,  0.52033617, -0.45663664, -0.24264481,\n","         -0.4732232 ],\n","        ...,\n","        [ 0.74586177,  0.        , -0.4323447 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.41939396,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.89345926,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000785': array([[-0.41807992, -0.21863508, -0.62795587, -0.28975476, -0.2568264 ,\n","         -0.49532403],\n","        [ 0.34420007, -0.25712316,  0.9201958 , -0.53196481,  0.38146488,\n","         -0.32632939],\n","        [-0.19399552, -0.3014243 , -0.77941604, -0.57662   ,  0.49202337,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.86210004,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.79695318,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.99773305,  0.        ,  0.42968382,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000718': array([[-0.85618994, -0.21863508, -0.86912963,  0.42523967, -0.28890913,\n","         -0.49532403],\n","        [ 0.32399745, -0.25712316,  0.84375751, -0.97617479,  0.99743165,\n","         -0.0014122 ],\n","        [ 0.9238714 , -0.3014243 , -0.43716104,  0.39154229, -0.26149085,\n","         -0.25989455],\n","        ...,\n","        [ 0.97790679,  0.        , -0.02346174,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.40297376,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.46251088,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000447': array([[ 0.49576934, -0.21863508, -0.13156383, -0.06317779, -0.11917116,\n","          0.99673646],\n","        [ 0.91972578, -0.25712316,  0.59933584,  0.02321648,  0.01061242,\n","         -0.16508563],\n","        [ 0.85756045, -0.3014243 ,  0.6456225 ,  0.08373165, -0.05021293,\n","          0.75871837],\n","        ...,\n","        [ 0.74586177,  0.        , -0.77571729,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.97370921,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.48202756,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000481': array([[-0.1537281 , -0.21863508, -0.47295488, -0.94366494,  0.72624418,\n","         -0.49532403],\n","        [-0.71130113, -0.25712316, -0.84001088, -0.39235504,  0.18049635,\n","          0.43069546],\n","        [-0.60360319, -0.3014243 ,  0.81323506, -0.0070205 , -0.16528443,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.86572975,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.9177814 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.25598433,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000892': array([[ 0.38743278, -0.21863508,  0.76877013, -0.06317779, -0.11917116,\n","          0.187509  ],\n","        [ 0.82992907, -0.25712316, -0.63465586,  0.02321648,  0.01061242,\n","          0.10129104],\n","        [-0.35043071, -0.3014243 , -0.08421348,  0.08373165, -0.05021293,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.86295597,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.73788092,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.62733527,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000451': array([[ 0.72871348, -0.21863508,  0.6761551 , -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.82615154, -0.25712316, -0.71862613,  0.02321648,  0.01061242,\n","         -0.32955118],\n","        [ 0.10945033, -0.3014243 , -0.5901718 ,  0.08373165, -0.05021293,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.21868661,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.62103342,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.90301677,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000587': array([[ 0.05325001, -0.21863508, -0.37319419,  0.83256494, -0.36747694,\n","         -0.49532403],\n","        [ 0.49327828, -0.25712316,  0.13150618,  0.0663277 , -0.18169674,\n","         -0.29864328],\n","        [ 0.67241673, -0.3014243 , -0.71706282, -0.68400456,  0.40682892,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.8805894 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.04736905,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.36024277,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000888': array([[-0.88662387, -0.21863508, -0.95223751, -0.59069738,  0.73573387,\n","         -0.49532403],\n","        [ 0.79564676, -0.25712316,  0.91273528, -0.27142666,  0.1025648 ,\n","         -0.23555868],\n","        [ 0.62802285, -0.3014243 , -0.65876873, -0.08546988, -0.17309152,\n","         -0.00188465],\n","        ...,\n","        [-0.32113319,  0.        , -0.41946566,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.51036901,  0.        ,  0.25573423,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.13831409,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000589': array([[-0.96178078, -0.21863508, -0.80650932, -0.07940632,  0.61686882,\n","         -0.49532403],\n","        [-0.50776742, -0.25712316, -0.27322538, -0.22891545, -0.1427926 ,\n","         -0.32955118],\n","        [-0.83981858, -0.3014243 , -0.06629713,  0.84852534, -0.56164272,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.91520152,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.45209723,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.26981572,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000510': array([[ 0.76949346, -0.21863508,  0.94511607, -0.92333991,  0.72561646,\n","          0.187509  ],\n","        [-0.27558155, -0.25712316,  0.51262302,  0.36590394, -0.3927162 ,\n","          0.10129104],\n","        [-0.44969993, -0.3014243 , -0.94959843, -0.20781097, -0.2856154 ,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.17637218,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.29324414,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.67420653,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000669': array([[-0.011658  , -0.21863508, -0.4322342 , -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.38224604, -0.25712316, -0.73450776,  0.02321648,  0.01061242,\n","         -0.32380269],\n","        [ 0.85927132, -0.3014243 ,  0.9642436 ,  0.08373165, -0.05021293,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.73439417,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.51624065,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.84908805,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000264': array([[-0.75034785, -0.21863508, -0.74669596, -0.77728911,  0.67789693,\n","         -0.49532403],\n","        [-0.7899689 , -0.25712316,  0.18217188, -0.45285958,  0.4861007 ,\n","         -0.20629915],\n","        [-0.47001094, -0.3014243 ,  0.10390559,  0.59519388, -0.37065891,\n","         -0.24398683],\n","        ...,\n","        [-0.32113319,  0.        , -0.82773626,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.51036901,  0.        , -0.11373287,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.87228802,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000392': array([[-0.79496466, -0.21863508,  0.62618723, -0.06317779, -0.11917116,\n","          0.14983687],\n","        [-0.98563956, -0.25712316, -0.86384264,  0.02321648,  0.01061242,\n","         -0.32766105],\n","        [-0.50925741, -0.3014243 ,  0.27240762,  0.08373165, -0.05021293,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.16520553,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        ,  0.94513226,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.34523255,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000337': array([[-0.37748254, -0.21863508, -0.77761307, -0.55532339,  0.39543899,\n","          0.187509  ],\n","        [-0.74578164, -0.25712316,  0.13652543, -0.21813624, -0.16441472,\n","          0.10129104],\n","        [-0.80656708, -0.3014243 , -0.58368156,  0.48142175, -0.52470556,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.12661232,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.85094888,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.07934481,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000779': array([[-0.33696037, -0.21863508, -0.20993731, -0.06317779, -0.11917116,\n","          0.187509  ],\n","        [-0.81341865, -0.25712316, -0.1528842 ,  0.02321648,  0.01061242,\n","          0.10129104],\n","        [-0.81796005, -0.3014243 , -0.53466791,  0.08373165, -0.05021293,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.05446921,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.73018704,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.69610328,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000416': array([[-0.75611289, -0.21863508, -0.60594899, -0.9048932 ,  0.71940861,\n","         -0.49532403],\n","        [-0.72345111, -0.25712316, -0.48095255,  0.43987352, -0.31982059,\n","         -0.32611901],\n","        [ 0.58288517, -0.3014243 ,  0.81279108,  0.2051949 , -0.20204024,\n","         -0.43495859],\n","        ...,\n","        [-0.32113319,  0.        , -0.41066394,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.58055146,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.65199705,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000511': array([[ 0.33810979, -0.21863508, -0.08690877, -0.75596227,  0.65827564,\n","         -0.49532403],\n","        [ 0.85549014, -0.25712316,  0.04456623,  0.04290858, -0.20889331,\n","         -0.2875961 ],\n","        [ 0.91554438,  0.9967774 , -0.2630467 ,  0.88782238, -0.53005779,\n","          0.37457429],\n","        ...,\n","        [-0.32113319,  0.        ,  0.18888723,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.4529687 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.25595336,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000754': array([[ 0.63800456, -0.21863508, -0.5457032 ,  0.96936104, -0.98505797,\n","         -0.49532403],\n","        [-0.98646129, -0.25712316, -0.82711796,  0.52913247, -0.39105299,\n","          0.99999908],\n","        [-0.87601222, -0.3014243 , -0.69219211,  0.19237751, -0.24953952,\n","          0.31818248],\n","        ...,\n","        [-0.32113319,  0.        , -0.41419126,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.6971962 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.85040958,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000267': array([[ 0.56016332, -0.21863508, -0.01051103, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.42988728, -0.25712316,  0.4230105 ,  0.02321648,  0.01061242,\n","          0.99835707],\n","        [-0.42097259, -0.3014243 , -0.45818778,  0.08373165, -0.05021293,\n","         -0.37592966],\n","        ...,\n","        [-0.32113319,  0.        ,  0.16800682,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.73726402,  0.        ,  0.83264483,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.74621273,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000017': array([[ 0.32770475, -0.21863508,  0.82267163,  0.83909949, -0.02078969,\n","         -0.25974947],\n","        [-0.82661275, -0.25712316, -0.00103436,  0.70792104, -0.42119968,\n","          0.24192395],\n","        [-0.71699442, -0.3014243 ,  0.6783731 , -0.36085991,  0.20130401,\n","          0.32260776],\n","        ...,\n","        [-0.32113319,  0.        ,  0.80358487,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        ,  0.88232724,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.76531207,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000859': array([[ 0.57528795, -0.21863508,  0.24712485,  0.76005532, -0.29840648,\n","          0.02826369],\n","        [ 0.50391506, -0.25712316,  0.34440736,  0.03071808, -0.25763567,\n","         -0.25076903],\n","        [-0.21566372, -0.3014243 ,  0.64864209,  0.72787366, -0.48584657,\n","          0.68335373],\n","        ...,\n","        [-0.32113319,  0.        , -0.39123508,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.61476357,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.470179  ,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000876': array([[ 0.46240834, -0.21863508,  0.56488146,  0.78520637, -0.76672387,\n","         -0.49532403],\n","        [-0.87659431, -0.25712316, -0.91256502,  0.02087186, -0.20433834,\n","          0.25481033],\n","        [-0.9185255 , -0.3014243 , -0.72225431,  0.82009381, -0.42054882,\n","         -0.37074236],\n","        ...,\n","        [-0.32113319,  0.        , -0.15660544,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.82918698,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.92060374,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000930': array([[ 0.54131807,  0.99975321, -0.39224576, -0.06317779, -0.11917116,\n","         -0.49532403],\n","        [-0.30277113, -0.25712316, -0.11147382,  0.02321648,  0.01061242,\n","         -0.13886743],\n","        [-0.39343354,  0.9967774 ,  0.84213294,  0.08373165, -0.05021293,\n","         -0.14711137],\n","        ...,\n","        [-0.32113319,  0.        ,  0.99001163,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.73726402,  0.        ,  0.85577352,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.56997497,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000424': array([[ 0.64793022, -0.21863508, -0.16723092, -0.1461394 ,  0.64923692,\n","          0.187509  ],\n","        [ 0.07395513, -0.25712316, -0.59192789,  0.74348836, -0.50118761,\n","          0.10129104],\n","        [-0.55046143, -0.3014243 , -0.00430414,  0.45812093, -0.5505853 ,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.66632954,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.12751455,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.62368714,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-001751': array([[-0.64033656, -0.21863508, -0.42465152, -0.06317779, -0.11917116,\n","          0.187509  ],\n","        [-0.15176204, -0.25712316, -0.69616537,  0.02321648,  0.01061242,\n","          0.10129104],\n","        [-0.07318149, -0.3014243 ,  0.62095827,  0.08373165, -0.05021293,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        , -0.6732782 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.89920727,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.84117115,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000499': array([[ 0.57675607, -0.21863508, -0.21466898,  0.20435536, -0.00123026,\n","          0.187509  ],\n","        [ 0.31426281, -0.25712316,  0.40176902, -0.62024479,  0.02036603,\n","          0.10129104],\n","        [-0.80922294, -0.3014243 , -0.55049351, -0.07291871, -0.39271553,\n","          0.07264418],\n","        ...,\n","        [-0.32113319,  0.        ,  0.09203871,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        , -0.50347783,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.93350013,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000793': array([[ 0.18605386, -0.21863508,  0.17368887, -0.65455873,  0.27318346,\n","         -0.49532403],\n","        [ 0.28070831, -0.25712316,  0.43748936, -0.34125379,  0.20867649,\n","         -0.31471088],\n","        [-0.79122172, -0.3014243 , -0.61293076,  0.43270765, -0.45199308,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.66669987,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.77856143,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.49744126,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000581': array([[-0.10021097, -0.21863508, -0.18629119,  0.80291939, -0.21500676,\n","          0.187509  ],\n","        [-0.27310895, -0.25712316, -0.74159378, -0.49068449, -0.0392393 ,\n","          0.10129104],\n","        [-0.86038503, -0.3014243 , -0.16535731,  0.69106975, -0.54356088,\n","          0.07264418],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.80316041,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.51036901,  0.        , -0.86302093,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.88523279,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000714': array([[-0.17137468, -0.21863508, -0.46901477,  0.13900264,  0.37194798,\n","         -0.49532403],\n","        [ 0.46814428, -0.25712316,  0.38801895,  0.31925253, -0.28695147,\n","         -0.32281883],\n","        [ 0.18964152, -0.3014243 ,  0.96396109, -0.96549775,  0.99095292,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        , -0.38908081,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.19868258,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.06821723,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000753': array([[ 0.85151166, -0.21863508, -0.44211484,  0.85168629,  0.28010769,\n","         -0.49532403],\n","        [ 0.80599643,  0.99900342,  0.50255619, -0.09909105, -0.07694677,\n","         -0.32955118],\n","        [ 0.87339412,  0.9967774 , -0.97522035, -0.35635102, -0.02920314,\n","         -0.4732232 ],\n","        ...,\n","        [-0.32113319,  0.        ,  0.77515837,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.20751589,  0.        ,  0.2506232 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.40440696,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000242': array([[ 0.63450427,  0.99975321,  0.00306068, -0.06317779, -0.11917116,\n","         -0.09322299],\n","        [-0.49849807, -0.25712316, -0.63207598,  0.02321648,  0.01061242,\n","         -0.26410532],\n","        [-0.88172769, -0.3014243 , -0.36893543,  0.08373165, -0.05021293,\n","         -0.35264526],\n","        ...,\n","        [-0.32113319,  0.        ,  0.11944985,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        , -0.2012113 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.70600883,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000956': array([[-0.91198369, -0.21863508, -0.38208499,  0.21537674, -0.50898325,\n","         -0.49532403],\n","        [ 0.03851141, -0.25712316, -0.27790272,  0.83816286, -0.48111388,\n","          0.41873175],\n","        [-0.44252208, -0.3014243 ,  0.75232795, -0.15979255, -0.15219185,\n","         -0.32549084],\n","        ...,\n","        [-0.32113319,  0.        , -0.24724421,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.51036901,  0.        , -0.6128429 ,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        , -0.79305999,  0.        ,  0.        ,\n","          0.        ]]),\n"," 'ACH-000164': array([[ 0.80072262, -0.21863508, -0.15901985,  0.92337063, -0.65619024,\n","          0.9625379 ],\n","        [-0.16558187, -0.25712316, -0.89356776, -0.44555795,  0.28946925,\n","         -0.24399085],\n","        [ 0.58852235, -0.3014243 , -0.11676526,  0.82425655, -0.51638506,\n","          0.20870296],\n","        ...,\n","        [ 0.74586177,  0.        ,  0.15449377,  0.        ,  0.        ,\n","          0.        ],\n","        [ 0.17637874,  0.        ,  0.63624819,  0.        ,  0.        ,\n","          0.        ],\n","        [-0.17686495,  0.        ,  0.88375659,  0.        ,  0.        ,\n","          0.        ]])}"]},"execution_count":55,"metadata":{},"output_type":"execute_result"}],"source":["# \n","exp_mut_cn_eff_dep_met_dict = dict(zip(cell_list,exp_mut_cn_eff_dep_met))\n","exp_mut_cn_eff_dep_met_dict"]},{"cell_type":"code","execution_count":null,"metadata":{},"outputs":[],"source":["# np.save('./0_cell_data/4079g/170_cellGraphs_exp_mut_cn_eff_dep_met_4079_genes_norm.npy',exp_mut_cn_eff_dep_met_dict)"]},{"cell_type":"markdown","metadata":{},"source":["# Generate Drug Substructure Encoding"]},{"cell_type":"code","execution_count":57,"metadata":{},"outputs":[],"source":["def process_smi(smi):\n","\n","    if ';' in smi:\n","        smi = smi.split(';')[0].split(';')[0].split(';')[0]\n","    m = Chem.MolFromSmiles(smi)\n","    remover = SaltRemover()\n","\n","    try:\n","        moll, deleted = remover.StripMolWithDeleted(m)\n","        Chem.AddHs(moll)\n","    except Exception as e:\n","        print('except:',e)\n","\n","    canonical_smi = Chem.MolToSmiles(moll)\n","    return canonical_smi"]},{"cell_type":"code","execution_count":23,"metadata":{},"outputs":[],"source":["def drug2emb_encoder(smile):\n","        \n","        vocab_path = './raw_data/drug_substructure/drug_codes.txt'\n","        sub2idx = np.load('./raw_data/drug_substructure/sub2idx.npy',allow_pickle=True).item()     \n","        bpe_codes_drug = codecs.open(vocab_path)\n","        dbpe = BPE(bpe_codes_drug, merges=-1, separator='')\n","\n","        max_d = 50\n","        try:\n","            t1 = dbpe.process_line(smile).split()  \n","        except:\n","            print('this molecular is error:')\n","            print(smile)\n","\n","        try:\n","            i1 = np.asarray([sub2idx[i] for i in t1])  \n","        except:\n","            i1 = np.array([0])\n","\n","        l = len(i1)\n","        if l < max_d:\n","            i = np.pad(i1, (0, max_d - l), 'constant', constant_values=0)\n","            input_mask = ([1] * l) + ([0] * (max_d - l))\n","        else:\n","            i = i1[:max_d]\n","            input_mask = [1] * max_d\n","\n","        return i, np.asarray(input_mask)"]},{"cell_type":"code","execution_count":10,"metadata":{},"outputs":[{"data":{"text/plain":["array(['C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1',\n","       'C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1',\n","       'C1CN1c1nc(N2CC2)nc(N2CC2)n1',\n","       'C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C',\n","       'C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O',\n","       'C=C1C(=O)OC(CCCCCCCC)C1C(=O)O',\n","       'C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12',\n","       'C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1',\n","       'C=CCNC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O',\n","       'C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1',\n","       'C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC',\n","       'CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1',\n","       'CC(=Cc1csc(C)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1',\n","       'CC(=NNC(=S)N1CCC1)c1ccccn1',\n","       'CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O',\n","       'CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN',\n","       'CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN(C)C',\n","       'CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1',\n","       'CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C',\n","       'CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C',\n","       'CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C',\n","       'CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O',\n","       'CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2',\n","       'CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1',\n","       'CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21',\n","       'CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2',\n","       'CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1',\n","       'CC(C)C1=CC(=C2NNC(=O)N2c2ccc3c(ccn3C)c2)C(=O)C=C1O',\n","       'CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1',\n","       'CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O',\n","       'CC(C)CC(NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1',\n","       'CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C',\n","       'CC(C)Cn1cnc2c(N)nc3ccccc3c21',\n","       'CC(C)Oc1ccc(C(=O)NC(CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1Cl',\n","       'CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O',\n","       'CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21',\n","       'CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O',\n","       'CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1',\n","       'CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12',\n","       'CC(O)=C(C#N)C(=O)Nc1cc(Br)ccc1Br',\n","       'CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl',\n","       'CC(Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F',\n","       'CC(Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl',\n","       'CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1',\n","       'CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CN)CC4)c3)c2C1',\n","       'CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1',\n","       'CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O',\n","       'CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1',\n","       'CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1',\n","       'CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1',\n","       'CC12C(=O)OC(=O)C1(C)C1CCC2O1',\n","       'CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12',\n","       'CC12CCC3c4ccc(O)cc4CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O',\n","       'CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O',\n","       'CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1',\n","       'CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1',\n","       'CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO',\n","       'CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4',\n","       'CC1CCC2C1C(OC(=O)C=Cc1ccccc1)C1(C(C)C)CC(OC(=O)CO)C2(C)O1',\n","       'CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12',\n","       'CC1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC(C)O1',\n","       'CC1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1',\n","       'CC1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1',\n","       'CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O',\n","       'CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O',\n","       'CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O',\n","       'CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1',\n","       'CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1',\n","       'CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O',\n","       'CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1',\n","       'CCC(C=CC1OC(=O)C=CC1C)=CC(C)CC=CC(C)=CC(C)C(=O)C(C)C(O)C(C)CC(C)=CC(=O)O',\n","       'CCC(CC#N)OC(=O)NC(C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1',\n","       'CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12',\n","       'CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1',\n","       'CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1',\n","       'CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1',\n","       'CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1',\n","       'CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1',\n","       'CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2',\n","       'CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1',\n","       'CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O',\n","       'CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O',\n","       'CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O',\n","       'CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1',\n","       'CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1',\n","       'CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F',\n","       'CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F',\n","       'CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(C(N)=O)c4)cc23)c1F',\n","       'CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F',\n","       'CCN(CC)C(=S)SSC(=S)N(CC)CC',\n","       'CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12',\n","       'CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12',\n","       'CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1',\n","       'CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C',\n","       'CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1',\n","       'CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1',\n","       'CCN1CCN(Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1',\n","       'CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1',\n","       'CCNC(=O)C1=C(c2ccc(CN3CCOCC3)cc2)C(=C2C=C(C(C)C)C(O)=CC2=O)ON1',\n","       'CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C',\n","       'CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC',\n","       'CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.O=c1[nH]cc(F)c(=O)[nH]1',\n","       'CCc1ccc(C=C2SC(=S)NC2=O)cc1',\n","       'CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1',\n","       'CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12',\n","       'CN(C)C(=N)N=C(N)N',\n","       'CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1',\n","       'CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1',\n","       'CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O',\n","       'CN(C)NN=C1N=CN=C1C(N)=O',\n","       'CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc1cc3c([nH]1)CCCC3)C(=O)N2',\n","       'CN(C)c1nc(N(C)C)nc(N(C)C)n1', 'CN(CCCl)CCCl',\n","       'CN(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F',\n","       'CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1',\n","       'CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO',\n","       'CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1',\n","       'CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O',\n","       'CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O',\n","       'CN1C(=O)C=CC2(C)C3CCC4(C)C(NC(=O)OCC(F)(F)F)CCC4C3CCC12',\n","       'CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1',\n","       'CN1CCN(c2ccc3c(c2)NC(=C2C(=O)N=c4cccc(F)c4=C2N)N3)CC1',\n","       'CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1',\n","       'CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1',\n","       'CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1',\n","       'CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1',\n","       'CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F',\n","       'CNC(=O)c1cccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)c1',\n","       'CNC(=O)c1ccccc1Nc1cc(Nc2cn(C)nc2C)ncc1C(F)(F)F',\n","       'CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1',\n","       'CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC1c2ccccc2CC1OCC#CC#CCOC1Cc2ccccc2C1NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C1CCCCC1',\n","       'CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21', 'CNNCc1ccc(C(=O)NC(C)C)cc1',\n","       'CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F',\n","       'CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1',\n","       'COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2',\n","       'COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4',\n","       'COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1',\n","       'COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1',\n","       'COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC',\n","       'COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(CC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)(CO)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1',\n","       'COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1',\n","       'COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1',\n","       'COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12',\n","       'COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O',\n","       'COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C',\n","       'COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C',\n","       'COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C',\n","       'COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C',\n","       'COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OP(C)(C)=O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C',\n","       'COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1',\n","       'COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O',\n","       'CONC(=O)c1cc(F)ccc1Nc1cc(Nc2cn(C)nc2C)ncc1C(F)(F)F',\n","       'CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4',\n","       'COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2',\n","       'COc1c2occc2cc2ccc(=O)oc12',\n","       'COc1cc(C2CCN(C(=O)C(C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1',\n","       'COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC',\n","       'COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O',\n","       'COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O',\n","       'COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1',\n","       'COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1',\n","       'COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1',\n","       'COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1',\n","       'COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(F)c(-c2cnc3ccccn23)n1',\n","       'COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1',\n","       'COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC',\n","       'COc1cc(O)c2c(c1)C=CCC(O)C(O)C(=O)C=CCC(C)OC2=O',\n","       'COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1',\n","       'COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C',\n","       'COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1',\n","       'COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1',\n","       'COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2',\n","       'COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12',\n","       'COc1cc2c(cc1OC)C1(CCN(c3ncnc4[nH]nc(Br)c34)CC1)C[C@H]2N',\n","       'COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC',\n","       'COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O',\n","       'COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1',\n","       'COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1',\n","       'COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4CC(C)OC(C)C4)nc3n2)cc1CO',\n","       'COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO',\n","       'COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1',\n","       'COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1',\n","       'COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1',\n","       'COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1',\n","       'COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(N)CO',\n","       'COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1',\n","       'COc1ccc2c(c1)CCC(CN(C)CC(=O)O)C2c1ccccc1',\n","       'COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12',\n","       'COc1cccc2c1=NC(=c1nc(C3CCC(C(=O)O)CC3)n3c1=C(N)N=CN3)C=2',\n","       'COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1',\n","       'COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1',\n","       'COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12',\n","       'COc1cncc(Nc2cncc(-c3cnc4ccccn34)n2)c1',\n","       'COc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O',\n","       'COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F',\n","       'COc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(C(=O)NCCN(C)C)CC3)c2)s1',\n","       'CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1',\n","       'CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1',\n","       'CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1',\n","       'CS(=O)(=O)OCCCCOS(C)(=O)=O',\n","       'CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1',\n","       'CS(=O)(=O)c1ccc(Nc2cncc(-c3cnc4ccccn34)n2)cc1',\n","       'CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3n1)C(=O)NC(C)C(=O)N2C',\n","       'C[As](C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O',\n","       'C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1',\n","       'C[C@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O[C@@H]1CC(C[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]5[C@H](C)CC[C@@H]([C@H]1C)[C@@]25OO3)C[S+](=O)([O-])c1ccc(COC(=O)N(C)C)cc1)O4',\n","       'C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1',\n","       'C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O',\n","       'Cc1[nH]c2ccccc2c1CCNCc1ccc(C=CC(=O)NO)cc1',\n","       'Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1',\n","       'Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O',\n","       'Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12',\n","       'Cc1cc(NC(=O)c2cccc(NC(=O)C=CCN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1',\n","       'Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1',\n","       'Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1',\n","       'Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1',\n","       'Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1',\n","       'Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O',\n","       'Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl',\n","       'Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1',\n","       'Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1',\n","       'Cc1ccc(C(=O)N(CCCN)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1',\n","       'Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1',\n","       'Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12',\n","       'Cc1ccc(C(=O)Nc2ccnc(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1',\n","       'Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1',\n","       'Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1',\n","       'Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O',\n","       'Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1',\n","       'Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1',\n","       'Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1',\n","       'Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1',\n","       'Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1',\n","       'Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1',\n","       'Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1',\n","       'Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1',\n","       'Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2',\n","       'Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1',\n","       'Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1',\n","       'Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21',\n","       'Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21',\n","       'Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21',\n","       'Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1',\n","       'Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21',\n","       'Cn1cc(C=C2C(=O)Nc3cccnc32)c2ccccc21',\n","       'Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21',\n","       'Cn1cnc(N)c2ncnc1-2',\n","       'Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21',\n","       'Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C',\n","       'Cn1ncnc2c(=O)n(C)c(=O)nc1-2', 'Cn1nnc2c(C(N)=O)ncn2c1=O',\n","       'N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1',\n","       'N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1',\n","       'N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2',\n","       'N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O',\n","       'N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1',\n","       'N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1',\n","       'NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21',\n","       'NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1',\n","       'NC(=O)NO', 'NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCNC1',\n","       'NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1',\n","       'NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F',\n","       'NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12',\n","       'NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cccc(-n2nccn2)c1',\n","       'NC(=O)c1nc(F)c[nH]c1=O', 'NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O',\n","       'NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1',\n","       'NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1',\n","       'NC1CCCCC1N', 'NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1',\n","       'NCC(=O)CCC(=O)O',\n","       'NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1',\n","       'NCCCNCCSP(=O)(O)O',\n","       'NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O',\n","       'Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1',\n","       'Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O',\n","       'Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1',\n","       'Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1',\n","       'Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1',\n","       'Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1',\n","       'Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1',\n","       'Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1F', 'Nc1nc(=S)c2[nH]cnc2[nH]1',\n","       'Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1',\n","       'Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F',\n","       'Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O', 'Nc1nc2cc(Cl)ccc2o1',\n","       'Nc1nccc2c1ncn2C1C=C(CO)C(O)C1O', 'Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1',\n","       'Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1',\n","       'Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1',\n","       'O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1',\n","       'O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3cnccc32)C1',\n","       'O=C(C=Cc1cccc(S(=O)(=O)Nc2ccccc2)c1)NO',\n","       'O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1',\n","       'O=C(CCBr)N1CCN(C(=O)CCBr)CC1', 'O=C(CCCCCCC(=O)Nc1ccccc1)NO',\n","       'O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1',\n","       'O=C(NC1CC1)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1',\n","       'O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl',\n","       'O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F',\n","       'O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O',\n","       'O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)C1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1',\n","       'O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1',\n","       'O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl',\n","       'O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1',\n","       'O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2',\n","       'O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1',\n","       'O=C(O)C1O[Sb](=O)(O[Sb]2(=O)OC(C(=O)O)C(O)C(C(O)CO)O2)OC(C(O)CO)C1O',\n","       'O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1',\n","       'O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1',\n","       'O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12',\n","       'O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1',\n","       'O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1',\n","       'O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1',\n","       'O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12',\n","       'O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1',\n","       'O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1',\n","       'O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3O)o2)S1',\n","       'O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)S1',\n","       'O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12',\n","       'O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc(C3CCCNC3)c2CO1',\n","       'O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21',\n","       'O=NN(CCCl)C(=O)NC1CCCCC1', 'O=NN(CCCl)C(=O)NCCCl',\n","       'O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O', 'O=P1(N(CCCl)CCCl)NCCCO1',\n","       'O=P1(NCCCl)OCCCN1CCCl',\n","       'O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1',\n","       'O=S1(=O)NC2(CN1CC(F)(F)F)C1CCC2Cc2cc(C=CCN3CCC(C(F)(F)F)CC3)ccc2C1',\n","       'O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2',\n","       'O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F',\n","       'O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1',\n","       'O=c1[nH]cc(F)c(=O)[nH]1', 'O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1',\n","       'O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2',\n","       'O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1',\n","       'O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12',\n","       'O=c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c2c1CSCC2',\n","       'O=c1ncnc2[nH][nH]cc1-2',\n","       'O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1',\n","       'OCC1OC(n2cnc3c2NC=NCC3O)CC1O',\n","       'OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1',\n","       'OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1',\n","       'OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1',\n","       'OCc1c[nH]c2ccccc12',\n","       'Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl',\n","       'Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12',\n","       'Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1',\n","       'S=P(N1CC1)(N1CC1)N1CC1', 'S=c1nc[nH]c2nc[nH]c12',\n","       'c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1'], dtype=object)"]},"execution_count":10,"metadata":{},"output_type":"execute_result"}],"source":["# Obtain SMILES of drugs and convert them to canonical SMILES using the Rdkit package\n","drug_smiles = pd.read_csv('./raw_data/drug_info.csv',index_col=0)['canonical_smi'].values\n","drug_smiles = [process_smi(smi) for smi in drug_smiles] \n","drug_smiles = np.unique(drug_smiles)\n","drug_smiles"]},{"cell_type":"code","execution_count":25,"metadata":{},"outputs":[{"data":{"text/plain":["{'C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1': (array([ 43,  17, 599, 370, 603, 110, 386, 102, 593, 247, 391,  80, 250,\n","          66, 923,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1': (array([  43,  424,  203, 1606,  304,  119,  699,  119,  382,   38,  794,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C1CN1c1nc(N2CC2)nc(N2CC2)n1': (array([ 666,  223,  338,  497,   99,  386,  158, 2411,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C': (array([  43,  157,  247,  276,  185,  500,   84, 1713, 2197, 1767,  107,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O': (array([  43,  955,  172,   38,  152,  308,  841,  122,   29,  122, 1530,\n","         1655,  135,  256, 1767,   54,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C=C1C(=O)OC(CCCCCCCC)C1C(=O)O': (array([  43,  955,  554,   80,  390, 1494,  267,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12': (array([  43,   85,  163,  122,  400,   52,  713, 1767,   52,  219,  107,\n","         1077,  955,   38,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1': (array([ 43, 946, 500, 343, 194, 332, 524,  37, 210, 614,  43,  17, 323,\n","         272, 690,  29,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C=CCNC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O': (array([2454,  572,  385,   38,  146,  484, 1045,  308,  107, 1246,  653,\n","          763,  124,   43,  653,   86,  282, 1278,   62, 1353,   43,  456,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1': (array([  43,  282,  168,   26,   63,  381,  343,  194,  396,  690, 1066,\n","          109,  187,  168,   35,  780, 2492,  168,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC': (array([  43,   85,  992,  102,  281,  116,  551,  609,  932,  116,  123,\n","          118,  258,   72,   85,  293,  250,  477,  554,  111,   43, 1494,\n","          107, 1855, 1665, 1045,   29,  554,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1': (array([  60,  150,   70,  298,  213, 1363,  163,   38, 1465,   72,   87,\n","          107,  308,   72,  172,  320,   96,  184,   29,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=Cc1csc(C)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1': (array([  60,  150,   70,  298,  213, 1363,  163,   38,   89,  518,  107,\n","          308,   72,  172,  320,   96,  746,   29,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=NNC(=S)N1CCC1)c1ccccn1': (array([  60,  229,  724,  841,  106, 1318,  168,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O': (array([ 196,  666,  308, 1250,  413,  285,  557,  653,  158, 1819,  308,\n","         1523,  258,  401,  604,  644,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN': (array([ 184,  162, 1702,  117, 1912,  231, 1749, 1409,  493,  235, 1739,\n","           19,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN(C)C': (array([ 184,  162, 1702,  117, 1912,  231, 1749, 1409,  493,  235,  395,\n","           94,  107,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1': (array([ 184,  203,   35,  171,   26,   63,  476,  169,   52,   71,   63,\n","           77,  343,  274,   45,  996,   93,  476,   71,   63,  174,   98,\n","         1028,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C': (array([ 196,  422,   65,   72,  124,  103,  122,  152, 1246,    8,  412,\n","         2387,  107,  485,   38,   29,   43,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C': (array([ 196,  422,  122,   89,  163,  308,   29,   72,  172,  308,  549,\n","          107,   32,  182,  308,   32, 2028,  761,  284,  726, 2479,  175,\n","          219,  434,   52,  107,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C': (array([ 196,  422,  172,   38,  107,  915,   52,  119,   52,  653,   72,\n","          124,   43,  122, 2479,  224,  219,   96,  484,  182,  308,  835,\n","          198,  709,   86,   72,   85,  135,   38,  107,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O': (array([ 196,  992,  102, 2008,  194,  396,  503, 2287,  627,  187,  476,\n","          518,   99,   70,  180,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2': (array([ 196,  890, 1758,   80,  223,  273, 1697,  106,  201,   22,   38,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1': (array([1999,  347, 1007,  672, 1656,   88,   65,  320,  306,  208,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21': (array([146, 475,  60, 716,  49, 461,  83, 202,  83, 224,  35, 224,  29,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2': (array([ 323,   83,  890, 1908,   66,  201,   35,   38,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1': (array([ 323,  370,  174,   22,  381,   84,  145, 2348,  109,  965,   27,\n","           29,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)C1=CC(=C2NNC(=O)N2c2ccc3c(ccn3C)c2)C(=O)C=C1O': (array([ 344, 1823, 1852,   19,   81,  207, 1549,   59, 1133,   71,  801,\n","          955,   54,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1': (array([ 146,  484,  145,   80,  295,   81,  747,  119,  106, 1930,  295,\n","          215,   80,  107,  483,   29,   72,   92,   29,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O': (array([ 146,  484, 1846,  295, 2045,   59,  593, 2233,   54,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)CC(NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1': (array([ 146,  484, 1607,  113,  251, 1116, 1871,   34,   29, 1017,  937,\n","           65,  276,  866,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C': (array([ 146,  409,   73,  386,  304,  332,   96,   84,  464,   37,  961,\n","         2468,   29,   43,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)Cn1cnc2c(N)nc3ccccc3c21': (array([ 344,  168,  101,  405,  110, 1279,   73,   29,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)Oc1ccc(C(=O)NC(CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1Cl': (array([1118,  247,  391,   65, 1157,  591,  178,   35,  451,    8,  939,\n","           72, 1755,  231,  433, 1327,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O': (array([ 146,  113,  475,  122,  918,  396,  690, 1066,  152,   38,  581,\n","          123,   54,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21': (array([1588,  116,   35,  296,  300,  110, 1760,  102, 1304,   73,   29,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O': (array([ 612,   42,  800,   72, 1194,  237,  282,   42,  146,  412,   54,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1': (array([612, 881,  63, 145, 106, 881,  63, 145,  29,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12': (array([1340,  162,  899,   93,  491,  113,  475,  107,  433,   26,   63,\n","         1368, 2115,   27,  469,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(O)=C(C#N)C(=O)Nc1cc(Br)ccc1Br': (array([1601,  248,  347,   83,  162,  472,  235,  176,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl': (array([2031,  162,   35,  381,  476, 2348, 1412,   71,  262,  110,   70,\n","          755,   79,   93, 1525,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F': (array([2031,  162,   35,  672,  918,  396,  690,    8,  613,   99,   44,\n","          445,  763,  124,  604, 1035,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC(Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl': (array([2031,  205,  118,  430,   85,  451, 1051, 1137,  102,  491,   70,\n","         1089,  990,  140,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1': (array([ 192,  475,  178,   93,  187,  284,  223,  338,  291,  243, 1912,\n","          118,  171,  102,   64,  171,  168,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CN)CC4)c3)c2C1': (array([ 577,  196,  827, 1070,  930,   35,  918,  763,  124, 1249,  749,\n","         2479,   91,  284,  963,  924,   29,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1': (array([ 577, 1352, 1379,  248,  207, 1453,  181,  475,  121,  274,  117,\n","           80,   19,  721,  470,   22,  288,  129,  121,  351,  632,   88,\n","          697,  258,   29,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O': (array([ 577,  249,   32,  178,  314,  363,  134,  540, 1598,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1': (array([ 192,  789, 1549,  883,  210,   52,   35,  296,  160, 2572,  763,\n","           60,  963, 1010,   89,   29,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1': (array([192,  96, 484, 603,  35, 379,  79,  35, 969, 305,  77,  98, 553,\n","         191, 171, 268,  29,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1': (array([192,  32, 971, 174, 763, 124, 878, 118,  99, 465,  29,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC12C(=O)OC(=O)C1(C)C1CCC2O1': (array([ 192,  874, 2038,  107,  841,   38,  866,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12': (array([192, 452,  96, 192,  42, 103, 135, 452,  38, 107,  32, 773,  37,\n","          42, 622,  38,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC12CCC3c4ccc(O)cc4CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O': (array([ 192,  452,   52, 1025,  211,   80, 1402,  108,   87,  716,   49,\n","         1599,  152,  841,   38,   54,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O': (array([ 192,   38,   89, 1593,  308,   61,  168,  198,   77,  704,  120,\n","          541,  171,  120,   77,  434,  117, 1148,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1': (array([1423,  100,  719, 2438, 1440,  393,   32,  652,  134,  161,   99,\n","          184,   29,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1': (array([1423, 1661,  444,  107,  452,  152,  211,    6,   89,    6,  634,\n","          308, 1077,   33,  107,  749,   38,  152, 1494,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO': (array([1235,  122,  485,    8, 1077,  282,    8,  107,   52,   32,  393,\n","          915,   38,  107,   29,   96,  172,   54,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4': (array([ 192,  103,  122,  107,   32, 1017,  250, 1530, 2521,   72,  103,\n","          135,   52,   38, 1570,    8,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1CCC2C1C(OC(=O)C=Cc1ccccc1)C1(C(C)C)CC(OC(=O)CO)C2(C)O1': (array([ 192,  103,  122,  135,   32,  182,   85,  201, 1494,   65,  237,\n","          484,  182,  373,   38,   72,  866,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12': (array([ 192, 2270,   60,  347,  192,  395,  578, 1797, 1266,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC(C)O1': (array([ 192, 1461, 1549,   73,   86,  328,   35,  392,   63, 1368,  721,\n","          333,   27, 1468,   22,  109,  146,  866,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1': (array([ 192, 2162, 1007,   38, 2035,   72,  236,  124,   60,   99,  116,\n","           35,  359,  212,  118,  266,  109,  168,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1': (array([ 192, 2162, 1007,   38, 2035,   72, 1049,   60,   99,  116,   35,\n","          665,  118,  266,  109,  168,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O': (array([ 192,   89,  653,  122,   85,  485,  232,  400,    6,  107,   32,\n","          214,   64,   63,   27,  214,   37, 2387,    6,  373,   52,  216,\n","          258, 1655,   29,   54,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O': (array([  60,  849,  554,  135,   72,   85, 2240,   29,  115, 1402,   86,\n","           72,  653,   72,  124,  484,  115,  103, 1494,  308,   38, 2038,\n","           72,   54,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O': (array([  60,  955,  145,  122, 1815,  103,  282, 2119,   65,  473,   99,\n","          182,   65,  237, 1681,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1': (array([ 103, 1394,  988,   95,  621,  107, 1344,  201,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1': (array([ 103, 1394,  295,   95,  621,  107, 1344,  201,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O': (array([ 103, 1394,  295,   95,  621,  107, 1344,  201,   13,  362,  915,\n","           96,  937,  267,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1': (array([ 599,   63,  190,   86,  841,  107,   65,  107,  308,   72,  172,\n","           80,  219, 1530,   65,  282,  308,    8,  400,  610, 1002,   96,\n","         1698, 1523,  333,   54,  209,   54,  268,  216,  122,   37,  866,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC(C=CC1OC(=O)C=CC1C)=CC(C)CC=CC(C)=CC(C)C(=O)C(C)C(O)C(C)CC(C)=CC(=O)O': (array([599,  42, 192, 182, 282, 135,  37,  42, 146,  60,  42, 146,  42,\n","         146, 172, 107, 308,  72, 146, 412,  54,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC(CC#N)OC(=O)NC(C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1': (array([273, 347,  54, 215,  72, 203, 249, 178,  35, 451, 837,  52, 292,\n","         102, 208,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12': (array([ 103,  134,  162, 1074, 2035,   72, 1049,   60,   99,  187,   44,\n","          174,  763,  124,  553,  469,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1': (array([ 103,  367,  578,  340,  228, 1445,  607,  160,  540,   26,   63,\n","          168,   35,  201,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1': (array([622,  96, 554,  73, 113,  29, 567,  73, 124,  43, 719, 174, 559,\n","         581, 252, 187,  35,  29,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1': (array([622,  96, 554,  73, 113,  29, 567,  73, 124,  43, 719, 226, 187,\n","          35,  29,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1': (array([ 622,  915,   38,  277, 2083,  436,  337,  842,  238,   32,  884,\n","           84,  281, 1705,  107,  152,  726,   63, 1045,  653,   72,  124,\n","           43,    6, 1698,   42,   94, 1867,    8,  152,   33,    6,  219,\n","         1494,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1': (array([ 622,  915,   38,  277, 2083,  436,  337,  842,  238,   32,  884,\n","           84,  281, 1705,   65,  124,   43,  152,  726,   63, 1045,  653,\n","           72,  124,   43,    6, 1698,   42,   94, 1867,    8,  152,   33,\n","            6,  219, 1494,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2': (array([ 622,  282,   38,  234,  434,  437,  118, 1611,  268,  842,  238,\n","           32,  113,   52,   84,  123, 1705,  107,  135,  726,   63, 1045,\n","          653,   72,  124,   43, 1067,   86,   42,   94, 1002,   52,  135,\n","            6,  337,   38,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1': (array([ 622,  407,  102, 2008,  918,  391,    8,  690,    8,  613,  238,\n","          187,  576, 1793,   29,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O': (array([ 622,  182,  107,  653,   38,  146,  653,   86,  308, 1523,  258,\n","          107,  653,   38,   89,  216,  367,  107,  219,  373,   72,   96,\n","          146,  667,  107,  308,   29,   72,   54,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O': (array([  87, 1048,  446,   29,  308, 1250,  413,  285,  557,  653,  158,\n","         2025,  134,  393,  308, 1523,  258,  401,  437,  382, 1713,  644,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O': (array([ 802, 2568, 1505,  308,  297,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1': (array([ 943,  240,  279, 1152,   89,  163,  166, 1405,   29,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1': (array([230,  95, 103, 763,  65, 373, 923,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F': (array([  87, 1418,  307,   26,   63,  476,   38, 2125,  308,   38,   61,\n","          123,   49,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F': (array([ 103,  195,   95,  332,  842,  589, 2407,   35, 1516,  433,  109,\n","           70,   49,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(C(N)=O)c4)cc23)c1F': (array([ 103,  195,   95,  332,  842,  589, 2407,   35,  481,   65,  763,\n","          124,   90,  433,  109,   70,   49,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F': (array([103, 195,  95, 332, 842, 589, 966, 151,  38, 109,  70,  49,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCN(CC)C(=S)SSC(=S)N(CC)CC': (array([2391,  561,  870,  408, 1698,   43,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12': (array([ 809, 2198,   19,   70, 1514,   30, 1238, 2284,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12': (array([ 809, 2198,   19,  113,  187,  492, 1266,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1': (array([ 809, 1594,  781,   38,   82,   35,  304,  238,  853,   98,  129,\n","          606,  688,  187,  168,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C': (array([1213,   81,  886,  118,  174, 1108,   83, 1115,   99,  445,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1': (array([ 809, 2418,  150,  678,  319,  102,  319,  177,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1': (array([ 409, 1922,  178,   35,  766,   26,   63, 1368,  721,  333,   27,\n","           77,  963,   44,  175,   73, 2510,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCN1CCN(Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1': (array([ 409,  260,  178,   35,  884, 1249,   65,  760,   37,  210, 1795,\n","           52,  953,  192,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1': (array([ 409, 1453, 1241,  304, 1614,   90, 2578,  238,  853,  111,  673,\n","          210,   52,  953,  192,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCNC(=O)C1=C(c2ccc(CN3CCOCC3)cc2)C(=C2C=C(C(C)C)C(O)=CC2=O)ON1': (array([  60, 1180,  157,  652, 1390,   52,   88,  258,  150,  122,  248,\n","          591,   96,  282,  270,   54,  272,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C': (array([ 240,  500, 1749,  974,   19,  194,  332,  524,  829,  145,   42,\n","           94,  107,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC': (array([ 60,  70, 405,  30, 194,  61, 123, 109,  35, 113,  52,  84,  26,\n","          63, 804, 258, 182,  52, 308,  43,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.O=c1[nH]cc(F)c(=O)[nH]1': (array([  60,   70,  405,   30,  194,  684,  749,  367,  864, 1879,    8,\n","          177,  109,   35,  113,   52,   84,   26,   63,  804,  258,  182,\n","           52,  915,   13,   19,  607,   84,   26,   63,  118,  106,  199,\n","          124,  929,   19,  247,  391,   80,  250,  250,  123,   86,  207,\n","           13, 1228, 1455,   82,  332,   63]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1])),\n"," 'CCc1ccc(C=C2SC(=S)NC2=O)cc1': (array([  60,  247, 1108,  222,  561,  117, 1202,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1': (array([2040,  240,  178, 2229,   22,  215,  346,   59,   99,  262,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12': (array([  60,  370, 1065,  117,  181, 1568, 1626,   82, 1487,  169,   61,\n","         1224,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(C)C(=N)N=C(N)N': (array([ 667,  236, 1166,   19,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1': (array([ 674,   17,  416,  783, 1163,  343,  169,  481,  475,  120,   30,\n","          541,   44, 1637,   43,  109,  187,   66,  923,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1': (array([674, 946, 500, 343, 194, 332, 524,  37, 210, 614,  89, 163,  89,\n","          29,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O': (array([ 674, 2235,  150,   80,  140,  102,  319,  102,  319,  177,   13,\n","          362,  915,   96,  937,  267,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(C)NN=C1N=CN=C1C(N)=O': (array([ 318,   19, 1026,  221,  221,  135,  763,  180,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc1cc3c([nH]1)CCCC3)C(=O)N2': (array([1967,  890, 1365,  150,  113,   52,   84,  118,  106,   87,  449,\n","           38,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(C)c1nc(N(C)C)nc(N(C)C)n1': (array([ 318,  338, 1164,  386,  237,  168,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(CCCl)CCCl': (array([ 277, 2553,   12,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F': (array([ 277,   61,  599,   22,  295,   19,   95,  121, 2011,  283,  599,\n","           96,  175,   35,  562,  693,   52,  433,  177,  121, 1185,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1': (array([234, 370, 603, 110, 386, 102, 593, 247, 391,  80, 250,  66, 923,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO': (array([  91,  367,  124, 1930,  124,   43, 1655,  308,   54,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1': (array([ 668,   81,  184,  559,  561, 1499,  561,  201,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O': (array([ 668,  201, 2275,   19, 1549,  883,  184,  109,  990, 2141,   22,\n","           72, 1664,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O': (array([ 668, 2181, 2275,   19, 1549,  883,  184,  109,  990, 2141,   22,\n","           72, 1664,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN1C(=O)C=CC2(C)C3CCC4(C)C(NC(=O)OCC(F)(F)F)CCC4C3CCC12': (array([1156,  282,   38,  107,  485,    8,  107,  835,  119, 1070,  103,\n","          232,  485,   29,   38,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1': (array([ 828, 2325,   89,  425,   52,   98,  343,   90,  755,  521,   90,\n","          329,  333,  210,  368, 1132,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN1CCN(c2ccc3c(c2)NC(=C2C(=O)N=c4cccc(F)c4=C2N)N3)CC1': (array([ 223, 1453, 1549,  883,  117, 1852,   83,   42, 2303, 1108, 2016,\n","         2510,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1': (array([ 747,  132, 1250,  605,   77,   26,   63,   82,   35,  175,  673,\n","           27, 1781,  496,   29,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1': (array([ 680, 1425,  415,  719,  343, 1640,   93, 1061,  246,  238,  192,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1': (array([ 680,  162, 1563,  249, 1485,   65,  134,  464,  129,  540,   88,\n","          168,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1': (array([ 680,  162, 1563,  249, 1485,   65,  134,  464,  433,   88,  168,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F': (array([680,  95, 443, 408,  32, 451, 174, 306, 363, 134, 464, 483,  38,\n","         485, 539,  49,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNC(=O)c1cccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)c1': (array([ 680,  203,   35,  296,  343,  478,  998,  386,  478,  998,  212,\n","         2107,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNC(=O)c1ccccc1Nc1cc(Nc2cn(C)nc2C)ncc1C(F)(F)F': (array([ 680,  201, 2074,  291,  101,   72,  187, 1130,  990, 1185,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1': (array([ 680,  201,   22,  205,  174,   85, 2312,  530,  309,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC1c2ccccc2CC1OCC#CC#CCOC1Cc2ccccc2C1NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C1CCCCC1': (array([ 263,   72,  215,  475,   29, 1194,  215,   29,  126,  158,   29,\n","          119, 1257, 1257,   89,  135,  502,   29,  145,  163, 1156, 2025,\n","           72,  117,   86,  980,  434,  980,   29,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21': (array([ 263,  841,   32, 2024,  678,  102,  319,   29,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNNCc1ccc(C(=O)NC(C)C)cc1': (array([ 91, 117, 247, 391, 107, 177,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F': (array([  91,  195,  307,  565,  827,  914,   54,   90, 1054,  316,  613,\n","           27,   73,  124,   70,   49,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1': (array([2275,   35,  296,  553,  530,  368,   37,   82,  497,   65,  391,\n","         1439,  103,  122, 1981,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2': (array([1748,  452, 1405,  135,   29, 1505,  152,    8,  107,  248,  347,\n","          172,  320,  749,   52,  107,   29,  216,   38,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4': (array([ 275, 1601,   80,  323,   61,  554,  135, 1885,  282,   38,  169,\n","         1786,  359,    8,   84, 1018,   29,  109,  329,    8,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1': (array([ 275,   95,  558, 1143,  652,   52, 2323, 1818,  433,  208,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1': (array([ 275,  890,   70,  440,  315, 1650,  779,   95,  795,  355,  690,\n","           38, 1344,  201,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC': (array([ 275, 1403,  235,  195, 2344,  224,  762,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(CC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)(CO)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1': (array([  43,  444,  446,  308,   72,  373,  135,  719,  851,  211,  653,\n","          293, 1655, 1523,  470,  308, 1523,    8,  363,  581, 1171,   73,\n","          172,   29,   89,  163,  653,  158,  653,  169,  726,  373,  308,\n","         1523,  268,  308, 1523,  258,  308,   72,  866,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1': (array([  43,  444,  446,  308,   72,  373,  135,  719,  853,  211,  653,\n","          293, 1655, 1523,  470,  308, 1523,    8,  363,  581, 1171,   73,\n","          172,   29,   89,  163,  653,  158,  653,   52,  146, 1655, 1523,\n","          268,  308, 1523,  258,  308,   72,  866,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1': (array([  43,  444,  100,  135, 1797, 2244,  194,  396,  690,    8,  613,\n","          924,  106,  201,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12': (array([1003, 2240,   89,  763,  124,   43, 1960,  446,   72,  157,  441,\n","          346,  881,   29,  516,   38,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O': (array([ 786,  385,   38,  146,  484, 1045,  308,  107, 1246,  653,  763,\n","          124,   43,  653,   86,  282, 1278,   62, 1353,   43,  456,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C': (array([1003,  172,   38,  107, 1885, 2229,  119,   52,  653,   72,  124,\n","           43,  122, 2479,  224,  219,   96,  484,  182,  308,   32, 2028,\n","          709,   86,   72,   85,  135,   38,  107,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C': (array([ 786,  163,  452,  107,   96,  415,  327,   83,  547,  874,  444,\n","          216,  452,  308,  653,   86,   99, 1415,  107, 1246,  308,  653,\n","          483,  216,  107,  282,  861,   29,   43,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C': (array([ 786,  163,  452,  107,   96,  415,  327,   83,  547,  874,  444,\n","          216,  452,   32,  182,  610,  373,  373,  653,   86,   99, 1415,\n","          107, 1246,  308,  653,  483,  216,  107,  282,  861,   29,   43,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C': (array([ 786,  163,  452,  107,   96,  415,  327,   83,  547,  874,  444,\n","          216,  452,   32,  119,  373,  653,   86,   99, 1415,  107, 1246,\n","          308,  653,  483,  216,  107,  282,  861,   29,   43,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OP(C)(C)=O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C': (array([ 786,  163,  452,  107,   96,  415,  327,   83,  547,  874,  444,\n","          216,  452,  415,    2,  256,  124,   43,  653,   86,   99, 1415,\n","          107, 1246,  308,  653,  483,  216,  107,  282,  861,   29,   43,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1': (array([1003, 2270, 1658,  410,  118,   26,   63, 1707,  266,   93,  192,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O': (array([  92,  659,  405, 1584,  451,   59,  627,  445,  149,  604,  456,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CONC(=O)c1cc(F)ccc1Nc1cc(Nc2cn(C)nc2C)ncc1C(F)(F)F': (array([  92, 1982, 2246, 2074,  291,  101,   72,  187, 1130,  990, 1185,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4': (array([1838,  132,  795,  825, 2453, 1146,  168,  198,   77,  704,  120,\n","          541,  171,  120,   77,  106,  215,    8,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2': (array([  92,  992,  102,   84,  285,   70,   60,   85,  216,  267, 1636,\n","          119,  401,   89,   38,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1c2occc2cc2ccc(=O)oc12': (array([ 92, 785,  27, 266, 246,  64,  63,  27, 469,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(C2CCN(C(=O)C(C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1': (array([1063,  954,  446,   72, 1697,   99,  235,   19,  781,  548,   35,\n","          381,  358,  171,  109,  168,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC': (array([1063,   38,  884,   84, 2443,  308,   52,  508,   38,  109,  329,\n","          209, 1281,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O': (array([1063,   38,  884,   84, 2443,  653,   52,   89,  377,   89,   72,\n","           89,  377,  308,   52,  373,   52,  508,   38,  109,  329,  209,\n","          568,   54,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O': (array([1063,   38,  884,   84, 2443,  653,   52,   89,  377, 1001,  214,\n","          647,  650,   89,  377,  308,   52,  373,   52,  508,   38,  109,\n","          329,  209,  568,   54,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1': (array([ 289,   80,  255,   81,  194,  396,  146,  117,  107, 1066,  109,\n","          530,   99,  853,  208,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1': (array([ 287, 1074,  763,   60,   99,  235,   19,  781,  548,   35, 1174,\n","          168,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1': (array([ 287, 1074,   32,  283,  690,  697,   99,  235,   19,  781,  548,\n","           35, 1174,  168,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1': (array([ 287, 1074,   32,  283,  690,  697,   99,  235,   19,  781,  548,\n","           19,  224,  388,  237,  168,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(F)c(-c2cnc3ccccn23)n1': (array([ 287,  414, 1697,   99,  235,  911,   82,  387,   35,  381,  358,\n","          171,  109,  168,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1': (array([ 287,  291, 1279,  187,  286, 1285,  918,  292,   98,  953,  853,\n","          208,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC': (array([ 287,  291,  611,  387,   19,  379,   84,  627,  145, 2445,  209,\n","          493, 1281,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(O)c2c(c1)C=CCC(O)C(O)C(=O)C=CCC(C)OC2=O': (array([ 287,   61,  405, 1365,   42,  103,  308,   96,  172,   42,  979,\n","           89,  456,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1': (array([ 287,   61,  605,   70, 1505,  201,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C': (array([ 287, 1465,  690,   99,  235,   19,  781,   38,   84,  593,  476,\n","           29, 1194,   71,   63,  671,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1': (array([ 515,  343,  982,   52,   93,  210,  614, 1244,  690,   29,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1': (array([ 515, 2412,  379,  118,  213,  551,   77,   93,  210,  614,  119,\n","          223,   87,   29,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2': (array([ 515,   84,   84,  426,  238,   35, 1041,   71,   63,  123,  891,\n","          117,   72,  124, 1094,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12': (array([515,  84, 123,  61, 103, 135, 452,  38, 107,  96, 622,  38,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc2c(cc1OC)C1(CCN(c3ncnc4[nH]nc(Br)c34)CC1)C[C@H]2N': (array([ 515,   84,  123, 1045,   29,   80,  596, 1553, 1795,  116, 1849,\n","          209,  192,   86,  233,   19,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC': (array([ 515,  999, 1039,  145,    8,  475, 1243, 1879,    8,  613, 1567,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O': (array([ 515,  999, 1039,  606,  211, 2287,  524,  829,   43,  763,  180,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1': (array([515, 908, 194, 332, 524, 829, 119, 747, 119,  29,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1': (array([ 271,   35,  719,  213,  660,  212,  476,  485,   32,  119, 1697,\n","         1412,  124,  101,   29,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4CC(C)OC(C)C4)nc3n2)cc1CO': (array([ 271,   35,  296,  343, 2457,  386,    8,  146, 2125,  209,  212,\n","          171,   88,  135,   54,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO': (array([271,  35, 296, 343, 478, 998, 386, 478, 998, 212, 171,  88, 135,\n","          54,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1': (array([ 271,   35,  296, 2053,   84,  368,   37,  567,   35,  178,  283,\n","          503,   52,  363,  134,  540,   71,   63, 2020, 1399,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1': (array([ 271,   35,   73,  386,  425,   52,   98,   44,  174,  199,  111,\n","          191,  475,   61,  101,    8,  613,  171, 1399,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1': (array([ 467,   63, 1094,   96,   83,   77,  755,   64,  524,  579,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1': (array([ 467, 2254,   32,  389,  268,   32, 1422,  207, 2341, 1308,  292,\n","          107,  208,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(N)CO': (array([ 467,   85, 2507,  102,  177,  145, 1819,   54,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1': (array([467,  54, 652, 451, 553, 212,  19, 433,  89, 177,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc2c(c1)CCC(CN(C)CC(=O)O)C2c1ccccc1': (array([1338,  491,  599,  395,  196,  373,   38,  201,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12': (array([1338,   70,  284,  202,  525, 1019,  139,  920, 1843,  172,  282,\n","          346, 2493,   38,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cccc2c1=NC(=c1nc(C3CCC(C(=O)O)CC3)n3c1=C(N)N=CN3)C=2': (array([1242,   70,  658,   62, 1548, 2430,  276,   60,  109,  231,   70,\n","          479,  221,   19,  268,   42,   38,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1': (array([1242,   70,   66, 1367,  413,  285,  445,  270,   60,  726,  446,\n","         1697,   52,   89,  163, 1819,  308,   72,  866,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1': (array([1242,   70,   66, 1367,  413,  285,  445,  270,   60,  726,   72,\n","          124, 2229,   89,  163, 1819,  308,   72,  866,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12': (array([1242,  116,   35, 2368,  386,  283,  172, 1246,  346,  469,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1cncc(Nc2cncc(-c3cnc4ccccn34)n2)c1': (array([  92,  370,   82,  291,  101,   82,   35,  451,  481,  231,  209,\n","         2107,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O': (array([  92,  338,  110,  187,  578,  122,   29, 2478,  308,   29,   54,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F': (array([2272,   82,   35,  296,  999,   35,  392,  131,   90, 1828,  177,\n","          286, 1574,   29,   49,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'COc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(C(=O)NCCN(C)C)CC3)c2)s1': (array([2272,   82,   35,  328,  261,  485,   32,  274,   89,  363,  111,\n","          284, 1178,  485,  475,   94,  237, 2229,  879,  640,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1': (array([  43,  388,   29,   32,  255, 1390,  109,  116,   35,  766,  118,\n","          252,  209,  493,  192,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1': (array([ 806,   94,  416,   35,  296,  908,  274,   89, 1198, 1349,   71,\n","          738,   98,  883,   27,   29,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1': (array([1021,   29,  260,  719,  116,   35, 1317,  118, 2053,  333,  386,\n","          478,  963,  965,  192,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CS(=O)(=O)OCCCCOS(C)(=O)=O': (array([ 806,  700,   54,   22,   72, 1664,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1': (array([ 806,  247,  100, 2455,   35,  358,  231,  102, 1210,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CS(=O)(=O)c1ccc(Nc2cncc(-c3cnc4ccccn34)n2)cc1': (array([ 806, 1341,  101,   82,   35,  451,  481,  231,  209, 1374,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3n1)C(=O)NC(C)C(=O)N2C': (array([  43, 2026,  448,   38, 2402,   65, 1301,  119,  835,  451,  175,\n","          627,  215, 2140,  107,   29, 2402,   65, 1301,  119,  835,  370,\n","          198,  593,  215, 2140,  122,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C[As](C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O': (array([ 43,   3,   7,  44,  25,  72, 448, 835, 103, 763, 250,  83, 746,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1': (array([2059,  227,   66,  132, 1701,  158,   63,  145,  258,   29,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C[C@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O[C@@H]1CC(C[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]5[C@H](C)CC[C@@H]([C@H]1C)[C@@]25OO3)C[S+](=O)([O-])c1ccc(COC(=O)N(C)C)cc1)O4': (array([ 927,  525,  241,  544,  815, 1570, 2111, 1502,  163,   65,  197,\n","         1233,   54, 2304,  807, 1865,  139,  482,   37,  374,    6, 1570,\n","          268,  922,   63, 1152,  247,  684,  107, 1344,   54,    8,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1': (array([896, 308, 139, 603,  35, 379,  79,  35, 969, 305,  77,  98, 553,\n","         191, 231, 258,  29,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O': (array([ 896,   38,  342,  321,  308,   61,  168,  198,   77,  704,  120,\n","          541,  171,  120,   77,  434,  117, 1148,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1[nH]c2ccccc2c1CCNCc1ccc(C=CC(=O)NO)cc1': (array([218, 118, 224,  70, 572, 247, 946, 923,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1': (array([ 218,  553,  430,   80,  763,  124,  310, 1819,  763,  124,  262,\n","         1930,  391,  107,  308,   72,  215,  475,   60,  338,   35,  340,\n","         1820,  103,  922,  107,   71,   44,   38,   71,   44,  434,   72,\n","          373,   32,  422, 2478, 1655,   29,  422, 2478,  308,  653,  763,\n","          124,  666,   61,  370,  228,   29]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1])),\n"," 'Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O': (array([ 218, 1014, 1084,  565,  391,    8, 1930,  473,  832,    6,   83,\n","           72,  184,  107,   65,  107,  960,  232,   98,  324,   35,   38,\n","          174,  391,   38, 1930,  473,  498,   52,   83,   72,  184,  107,\n","           65,  107,  960,  122,  129,  110,   70,  180,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12': (array([ 457, 1290,   38,  433,  609,   35,  413, 1978, 1640,   88, 1772,\n","          124, 1224,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cc(NC(=O)c2cccc(NC(=O)C=CCN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1': (array([ 457,   81,  328,  145,   42, 1633,  879,  235,  911,   79,   35,\n","          823, 1981,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1': (array([ 457, 1702,  283,  690,  109,  430,   85,  280,  493,  530,   29,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1': (array([ 457, 1702,  283,  690,  109,  116,   22,  194,  145,  211, 1066,\n","          109,  493,  530,   29,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1': (array([ 457, 2483,  144,   98,  611,  332,  627,  191,  663,   37,  530,\n","           29,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1': (array([457, 291, 191, 548,  19, 198, 388, 237, 171, 292, 107,  88, 135,\n","          29, 503,  29,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O': (array([ 457,  222,   73,  646,   35,  918,  134,  387,  464,   37,  187,\n","         1130,  235, 1263,   54,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl': (array([457, 654, 235, 286, 113, 251,  64, 885,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1': (array([ 416,   35, 1658, 1070,  717,   35,  178,   22,  763, 1049,  246,\n","          177,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1': (array([416,  35, 171, 430, 320, 433, 249, 178, 621, 425,  52,  98, 319,\n","         539,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(C(=O)N(CCCN)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1': (array([ 757,  100,   80,   91,   86,   32,  971, 1558,   26,   63,  671,\n","          825,  107,  177,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1': (array([757, 100,  80,  91,  86,  32, 971,  44, 430,  98,  26,  63, 671,\n","         825, 107, 177,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12': (array([ 757,  100,  652,  283,  690,   52,  363,  134,  540,   88,  135,\n","           17, 1196,  165, 1107,   38,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(C(=O)Nc2ccnc(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1': (array([757, 100, 359, 430, 134, 540, 177,  19, 205, 210,  65,  71,  63,\n","         309,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1': (array([ 416,   81,  652,  283,  690,   52,  433,  177,  911,   79,   35,\n","          823, 1981,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1': (array([416,  81, 328, 559, 102, 177,  81,  95, 923,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O': (array([ 416, 2555,  199,   98,  325,  213, 1771,  305,   77, 1258,  177,\n","           22,  763, 1664,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1': (array([ 416,  195, 1121,  187,   19,  296, 1632, 1760,  177,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1': (array([ 888,   35, 1797,  174,  688,  187,   35, 1549,  883,  329,  109,\n","          168,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1': (array([ 888,  315,  189,   53, 1702, 1390,  109,  116,  119, 2312, 2107,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1': (array([1196,   32,   35,  255,   81,  918, 1801,   90,  999,   35,  725,\n","          563,   37,  316,   98,   88,   65,  134,  540, 1399,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1': (array([ 218,  919,   35,  381,  343,   94,  918,  306,   71,  627,  187,\n","           35, 1893,   37, 2098,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1': (array([1225,   81, 1036,  122,  763,  124,  836,   35,  113,  430,  320,\n","          134, 1284,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1': (array([1225,  291,  530,  368,  234,  391,   65,  559,  701, 1361, 1958,\n","           44,  266,  168,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1': (array([1225,  291,  191,  475, 1084,  878,  673,  965,   82,  414, 1697,\n","         2411,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2': (array([ 218,   44,  405,  445,   86,   32,  642,  106,  658, 1219,   89,\n","          688,  619,  213,  168,   35,   38,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1': (array([1207,   32, 1427,   86, 1073,   12,  177,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1': (array([689, 291, 131, 174, 311, 840,  98, 319, 539,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21': (array([ 394,   26,   63,  567,   35,  652,  320,  306,  433,  102,  304,\n","           35,  687,  288, 2103,  252,  961,   29,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21': (array([ 394,  477, 1165,  187,   82,  261, 2553, 1871,  266,   29,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21': (array([ 394,  343,  652,  134,  161,   99,  187, 1719,  311,  116,   35,\n","         1642,   65, 1070,  118,  963,   37,  266,   29,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1': (array([2313,   35,  381,  231,  343,  129,  176,  363,  211,  263,  209,\n","          187,   52, 1399,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21': (array([ 394,  243, 1650,  451,   65,    8,  260, 1122,  543,  284,    8,\n","          111,  226,    8,  512,  270,  224,   29,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1cc(C=C2C(=O)Nc3cccnc32)c2ccccc21': (array([ 394,  243, 1108,   83,  773,   38,  102,  319,   29,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21': (array([ 394,  266,  210,   84, 1039,  249,  481,   65,  134,  632,  129,\n","          464,  102,   29,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1cnc(N)c2ncnc1-2': (array([ 394, 2008,  102,  210,   70,   35,   38,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21': (array([ 394,  101,  405,  387,   19,  982,   52,  140,  363,  100,  119,\n","         1624,   29,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C': (array([ 394,  101, 1713,  763,   32,  642,  106,  890,   70,  129,   35,\n","          113, 1966,   88,   63,  671,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1ncnc2c(=O)n(C)c(=O)nc1-2': (array([ 394, 2527,   26,   63,  476,   71,   63,  262,   35,   38,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Cn1nnc2c(C(N)=O)ncn2c1=O': (array([ 394,  131,  827,  763,  124, 1684,   70,  180,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1': (array([  19,   17,  599, 1793,  106,  168,   82,   35,   73, 1061,  118,\n","          266,   52, 1399,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1': (array([  19,   17,  263,  229,   87,  240,  642, 1187,  113,  191,   29,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2': (array([  19,   17,  981,   81, 1484,  109,   44,  309,   87,   38,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O': (array([  19,   17,  218,  285,  405,   35,  194,   35,  175, 2018,   71,\n","          818,  118,   70,  180,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1': (array([ 19, 424, 247,  32, 652, 306, 953, 672, 101, 579,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1': (array([  19,  424,  247,  672,  246,  355, 1453, 1105,  483,  579,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21': (array([145, 841, 309, 118, 642,  38,  29,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1': (array([ 249,   29,  273,  100, 2561,   52,   90,  611,  369,  211, 2342,\n","           82,  176,  111,  697,   99,  192,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(=O)NO': (array([249,  54,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCNC1': (array([ 249,  162,   35,  328, 2131,  836,  215,  163,  263,   29,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1': (array([  81,   95,   35,  603,   35,  379,   84, 1583,  486, 1259,   35,\n","         2312,  118,  579,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F': (array([  81,   95,  199,  763,  124, 2560,  246,   93,  262,   35, 1574,\n","           29,   49,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12': (array([  81,  625,  101,   32,   35,  918,  211,  263, 1066,  109, 1224,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cccc(-n2nccn2)c1': (array([2045, 1249,  547,   38,  110,  262,   19,  203,   35,  171,  191,\n","         2107,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(=O)c1nc(F)c[nH]c1=O': (array([ 81, 338, 332, 118,  70, 180,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O': (array([1522,   95,  261, 2553,   12, 1344,  267,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1': (array([ 516,   65,  391,   80,   61, 1379, 1453,   73, 1061,  118,  266,\n","         2510,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1': (array([ 516,   32,  178,   35, 1576,   59,  543,   26,   63,  118,  563,\n","         2195,   35,  198,  953,  103,   29,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC1CCCCC1N': (array([ 516, 1575,   19,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1': (array([117, 163, 668, 827, 994,  22, 215, 346, 917,  35, 825,  29,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NCC(=O)CCC(=O)O': (array([ 19, 196,  60, 267,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1': (array([  19,  184,   95,   35,  171,  430,  134,  161,   38,   35, 1549,\n","          325,  137, 1412,  177,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NCCCNCCSP(=O)(O)O': (array([ 310, 1131,   22, 1802,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O': (array([ 286,  119,  163,   32, 2466, 1249,  211,  288,  209, 1061,   99,\n","          192,   54,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1': (array([  19, 1007,  134,  387,   35,  255, 1390,  109,  386, 2115,  171,\n","         1399,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O': (array([  19,  625,   70,  234,  163,  215, 1315,  456,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1': (array([ 19, 201,  81, 247, 533, 823, 177,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1': (array([  19,  201,   81,  247, 2555,   35,  773, 1258,  177,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1': (array([  19,  113,  476,   38, 2478,  308,   38,   97,  332,   63,  168,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1': (array([  19,  113,  476,   38, 2478,  308,   38,   61,   26,   63,  168,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1': (array([ 911,   26,   63,   73,  477,  918,  391,   80,  250,   66, 2018,\n","           71, 1734, 2098,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1F': (array([911,  26,  63, 476, 158, 308, 838,  54, 579,  49,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1nc(=S)c2[nH]cnc2[nH]1': (array([ 911,   26,  301,  102, 1154, 1797,   29,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1': (array([911, 755, 187, 578, 122, 163, 308, 838, 866,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F': (array([ 911,  755,  187,  578,  122,   29, 2478,  308,   29,   49,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O': (array([ 696,   93,  187,  578,  122,   29, 2478,  308,   29,   54,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1nc2cc(Cl)ccc2o1': (array([  19,  607, 2117,   27,   29,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1nccc2c1ncn2C1C=C(CO)C(O)C1O': (array([911, 266, 578, 122, 135, 248, 373, 308,  29,  54,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1': (array([1043,   65,  158,  308,  838,   54,   38,   71,   63,  168,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1': (array([1043,   65,   38, 2478,  308,   38,   61,   26,   63,  168,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1': (array([1537,   84,   35,  370, 1834,  252,  491,  131,  122, 1793,   29,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1': (array([ 326,  315,   85,   53, 1069,  183, 1575, 2270,  265,  192,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3cnccc32)C1': (array([ 573,  163,  106,  881,  144, 1065,   35,  194,   35,  628,  345,\n","            6,   90, 1666,  212,  101,  252,  258,   29,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(C=Cc1cccc(S(=O)(=O)Nc2ccccc2)c1)NO': (array([ 573,   85,  203,  195,  265, 1758,   54,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1': (array([ 573,   85, 1069,  183, 1575, 2270,  265,  192,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(CCBr)N1CCN(C(=O)CCBr)CC1': (array([1129,  176,  183,   29, 2270,   60,  176, 1132,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(CCCCCCC(=O)Nc1ccccc1)NO': (array([1129,   87,   83,  295,   19,   54,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1': (array([573,  95,  35, 178, 621, 425,  52, 433,  71, 593, 117, 201,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(NC1CC1)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1': (array([1393,  163,  106,  203,   35, 1549,  145, 1510,  530,  368,  208,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl': (array([2219,  503,  106, 1455,  990,   81,   70,  600,  123,  140,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F': (array([507, 119, 308,  61,  95, 332,  97,  70,  19,  95,  45, 177,  49,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O': (array([ 507, 1007,  134,  161,   65, 1070,  491,  113,  251, 1429,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)C1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1': (array([ 507,  205, 2168,   35,  311,  840,  102, 1365,  909,  100,   38,\n","         1453,  194,   35,   90, 1054,  316,   88,  697,  258,   29,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1': (array([ 507,  113,  492, 1758,  781,   80, 1606,  311,  818,  109,  640,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl': (array([507, 295, 162, 654,  64, 885,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1': (array([ 507,  307,   82,   35, 1658, 1907,  717,   35,   73, 1891,  663,\n","           37,   44,  434,  163,   29,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2': (array([ 362,   96,   83, 1403,  405,   70,  250,  572,   38,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1': (array([ 362,  308,   29,   65,  328,   19,  966, 1078,  493,  103,  415,\n","         1723,   93,  192,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(O)C1O[Sb](=O)(O[Sb]2(=O)OC(C(=O)O)C(O)C(C(O)CO)O2)OC(C(O)CO)C1O': (array([362, 308,  29,  54, 575,  23,  25,  63, 415, 575,  23,  25,  38,\n","          63, 444, 276,  43, 308,  65, 308,  61,  54,  99, 444, 308, 373,\n","          29,  54,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n","         1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1': (array([ 362,   96,  103,   95,  261, 2553,   12,  177,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1': (array([ 362,   96,   95,   35,  589, 2407,   35,  175,  433,   52,   88,\n","          135, 1793,   29,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12': (array([ 362,   96, 2239,  386,  113,  492,  491,  113,  990,   38,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1': (array([ 326,  702,  314, 1344,  272,  599, 1096, 1549,  883,  329, 1412,\n","          252,   84,  883,  329, 2510,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1': (array([ 326, 1007,  340,  118,   26,   63,  754,  235,   93,  272,  260,\n","          446,  158,   99,  192,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1': (array([ 326,   95,  332,   97,   70,   19,   95,   45,  177,   93,  881,\n","          726,  518,  207, 1494,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12': (array([ 326,   95,  621,  547,   38, 1344,  437,   35, 1153,   44, 2135,\n","         1266,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1': (array([ 513, 1352,  808, 1475,   83,   29,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1': (array([2541,  178,  700,  283, 1453, 1640,  140,  284,   52,  433,  272,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3O)o2)S1': (array([ 513,  145,  150,  178,   35, 1115,   61,   27,   99,   22,   29,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)S1': (array([ 513,  145,  150, 1562,  134, 2131,   22,   29,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12': (array([ 513, 1564,  381,   52,  704,  917,  209,  103,  268,   29,  616,\n","         1942,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc(C3CCCNC3)c2CO1': (array([ 513, 1733,   35, 1171,  878,  119,  169,   52,   88,   65,  169,\n","          263, 1412,   92,   29,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21': (array([ 513, 1250,   79,  744,   66,   73,  343,  503,   61, 1928,  503,\n","          744,   29,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=NN(CCCl)C(=O)NC1CCCCC1': (array([ 54, 189, 261, 140, 512, 980,  29,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=NN(CCCl)C(=O)NCCCl': (array([ 54, 189, 261, 140, 138, 103,  12,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O': (array([1228,    2,   96,  308,  726,  168, 1711,   37, 1802,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=P1(N(CCCl)CCCl)NCCCO1': (array([1228,    2,   29,   32,  261, 2553,   12,  183, 2441,   29,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=P1(NCCCl)OCCCN1CCCl': (array([1228,    2,   29,  367,  103, 1871,  119, 1425,   12,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1': (array([1518,   32,  295,  261, 1070,  247,  726, 1035, 1081,   29,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=S1(=O)NC2(CN1CC(F)(F)F)C1CCC2Cc2cc(C=CCN3CCC(C(F)(F)F)CC3)ccc2C1': (array([1228, 1326,  391, 2338,  881,  134,  393,  841,  122, 1658,   42,\n","           94, 2430, 1070,   60,  109, 1015,   29,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2': (array([  54, 1099, 1152, 2239,  388,   85,   38,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F': (array([1228, 1455,   26,   63,  476,  158,  308,  838,   54,  579,   49,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1': (array([1228, 1455,  224,  804,   29,  260,  178,   35, 1834,  989,  210,\n","          120,  551,  212,   35,  198,  953,  192,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1[nH]cc(F)c(=O)[nH]1': (array([1228, 1455,   82,  332,   63, 2098,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1': (array([1228, 1455,   82,  261, 2553,   12,   71,   63, 2098,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2': (array([1228, 1455,  116,   22,  340,   82,  654,  965,  168,   35, 2239,\n","          486,   38,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1': (array([1228,  162,   35,  665,   73,   22,  224,   22,  109,  300, 1290,\n","         1028,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12': (array([1228,  162, 1290,   99,   27,  405,   35,  766, 1432,  198, 1066,\n","         1826,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c2c1CSCC2': (array([1228,  338,   35,  652,  134,  161,   99,  118,  309, 1197,   38,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1ncnc2[nH][nH]cc1-2': (array([1228,  578, 1797,  118,  123,   35,   38,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1': (array([1228, 1403,  567,   35, 1484,   52,   71,   63,  804,  201,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'OCC1OC(n2cnc3c2NC=NCC3O)CC1O': (array([1244, 1001,  672,  368,  117,  189, 2229,   61,  192,   54,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1': (array([ 119,  168,   82,   35, 1549,  883,  103,  735,  558,   35, 1255,\n","         2411,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1': (array([ 119,  168,   82,   35,  381, 1300,  476,  628,  695,    6,   90,\n","           98,  171, 1399,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1': (array([  89, 1397,  696,   54, 1549,  883,  103,  109,  187,  578,  122,\n","           95,   35, 1835,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'OCc1c[nH]c2ccccc12': (array([  89,  616, 1942,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl': (array([1459,   35,  603,   35,  280, 1734,   35, 1255,   99,   64,  885,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12': (array([1216,  319,   70, 1815, 1367,  266,  439,   38,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1': (array([  54,  203,   35,   73,  386,  425,   52,   98,   27,   90, 2032,\n","           77, 2107,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0,    0,    0,    0,    0,    0,\n","            0,    0,    0,    0,    0,    0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'S=P(N1CC1)(N1CC1)N1CC1': (array([ 22,  42,   2, 367, 163, 106, 367, 163, 106, 881,  29,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'S=c1nc[nH]c2nc[nH]c12': (array([ 22,  42, 307, 228, 340, 228, 469,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0])),\n"," 'c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1': (array([162,  35, 381, 231,  82,  35, 274, 621, 864,   6, 996,  71, 187,\n","          52,  88, 168,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,\n","           0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0]),\n","  array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n","         0, 0, 0, 0, 0, 0]))}"]},"execution_count":25,"metadata":{},"output_type":"execute_result"}],"source":["drugSmile_drugSubEmbed = { k:drug2emb_encoder(k) for k in drug_smiles}\n","drugSmile_drugSubEmbed"]},{"cell_type":"code","execution_count":null,"metadata":{},"outputs":[],"source":["# np.save('./1_drug_data/drugSmile_drugSubEmbed.npy',drugSmile_drugSubEmbed)"]}],"metadata":{"kernelspec":{"display_name":"Python 3","language":"python","name":"python3"},"language_info":{"codemirror_mode":{"name":"ipython","version":3},"file_extension":".py","mimetype":"text/x-python","name":"python","nbconvert_exporter":"python","pygments_lexer":"ipython3","version":"3.8.13"},"orig_nbformat":4},"nbformat":4,"nbformat_minor":2}
